8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one

C100H112N18O9S — CID 161304956

IUPAC8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCC(Nc1nn(C)c(=O)c2cccnc12)C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)C(c1ccc(Oc2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(OCC2CC2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(Oc2ccccn2)cc1)N(C)C
InChIInChI=1S/C26H28N4O2.C25H27N5O3S.C25H27N5O2.C24H30N4O2/c1-18(27-25-22-12-8-9-13-23(22)26(31)30(4)28-25)24(29(2)3)19-14-16-21(17-15-19)32-20-10-6-5-7-11-20;1-17(27-24-22-21(11-8-16-26-22)25(31)30(4)28-24)23(29(2)3)18-12-14-20(15-13-18)34(32,33)19-9-6-5-7-10-19;1-17(27-24-20-9-5-6-10-21(20)25(31)30(4)28-24)23(29(2)3)18-12-14-19(15-13-18)32-22-11-7-8-16-26-22;1-16(25-23-20-7-5-6-8-21(20)24(29)28(4)26-23)22(27(2)3)18-11-13-19(14-12-18)30-15-17-9-10-17/h5-18,24H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-8,11-14,16-17,22H,9-10,15H2,1-4H3,(H,25,26)/t18-,24?;;17-,23+;16-,22+/m0.00/s1
InChIKeyVICVCMQVVCCKFM-YKQOQNOVSA-N
MW1742.18 g/mol
LogP16.14
Rot. Bonds29

About 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one

8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one (PubChem CID 161304956) has the molecular formula C100H112N18O9S and a molecular weight of 1742.18 g/mol. Its IUPAC name is 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
PubChem CID161304956
Molecular FormulaC100H112N18O9S
Molecular Weight1742.18 g/mol
Exact Mass1740.86
IUPAC Name8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCC(Nc1nn(C)c(=O)c2cccnc12)C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)C(c1ccc(Oc2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(OCC2CC2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(Oc2ccccn2)cc1)N(C)C
InChIInChI=1S/C26H28N4O2.C25H27N5O3S.C25H27N5O2.C24H30N4O2/c1-18(27-25-22-12-8-9-13-23(22)26(31)30(4)28-25)24(29(2)3)19-14-16-21(17-15-19)32-20-10-6-5-7-11-20;1-17(27-24-22-21(11-8-16-26-22)25(31)30(4)28-24)23(29(2)3)18-12-14-20(15-13-18)34(32,33)19-9-6-5-7-10-19;1-17(27-24-20-9-5-6-10-21(20)25(31)30(4)28-24)23(29(2)3)18-12-14-19(15-13-18)32-22-11-7-8-16-26-22;1-16(25-23-20-7-5-6-8-21(20)24(29)28(4)26-23)22(27(2)3)18-11-13-19(14-12-18)30-15-17-9-10-17/h5-18,24H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-8,11-14,16-17,22H,9-10,15H2,1-4H3,(H,25,26)/t18-,24?;;17-,23+;16-,22+/m0.00/s1
InChIKeyVICVCMQVVCCKFM-YKQOQNOVSA-N
XLogP16.14
TPSA288.25 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.18
LogP ≤ 516.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one (CID 161304956) is 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one is CC(Nc1nn(C)c(=O)c2cccnc12)C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)C(c1ccc(Oc2ccccc2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(OCC2CC2)cc1)N(C)C.C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(Oc2ccccn2)cc1)N(C)C.
What is the InChIKey of 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is VICVCMQVVCCKFM-YKQOQNOVSA-N. The full InChI is InChI=1S/C26H28N4O2.C25H27N5O3S.C25H27N5O2.C24H30N4O2/c1-18(27-25-22-12-8-9-13-23(22)26(31)30(4)28-25)24(29(2)3)19-14-16-21(17-15-19)32-20-10-6-5-7-11-20;1-17(27-24-22-21(11-8-16-26-22)25(31)30(4)28-24)23(29(2)3)18-12-14-20(15-13-18)34(32,33)19-9-6-5-7-10-19;1-17(27-24-20-9-5-6-10-21(20)25(31)30(4)28-24)23(29(2)3)18-12-14-19(15-13-18)32-22-11-7-8-16-26-22;1-16(25-23-20-7-5-6-8-21(20)24(29)28(4)26-23)22(27(2)3)18-11-13-19(14-12-18)30-15-17-9-10-17/h5-18,24H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-17,23H,1-4H3,(H,27,28);5-8,11-14,16-17,22H,9-10,15H2,1-4H3,(H,25,26)/t18-,24?;;17-,23+;16-,22+/m0.00/s1.
What are the key properties of 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 1742.18 g/mol, XLogP of 16.14, 29 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 161304956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).