4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

C31H36N6O3 — CID 86270673

IUPAC4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(N(Cc3ccc(C)nc3C)Cc3ccc(C)nc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C31H36N6O3/c1-19-7-9-23(21(3)33-19)16-37(17-24-10-8-20(2)34-22(24)4)29-14-30(35-36(5)31(29)38)40-18-25-13-27(25)28-12-11-26(39-6)15-32-28/h7-12,14-15,25,27H,13,16-18H2,1-6H3/t25-,27+/m1/s1
InChIKeyJTTVRMUVONKMIN-VPUSJEBWSA-N
MW540.67 g/mol
LogP4.60
Rot. Bonds10

About 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (PubChem CID 86270673) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
PubChem CID86270673
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(N(Cc3ccc(C)nc3C)Cc3ccc(C)nc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C31H36N6O3/c1-19-7-9-23(21(3)33-19)16-37(17-24-10-8-20(2)34-22(24)4)29-14-30(35-36(5)31(29)38)40-18-25-13-27(25)28-12-11-26(39-6)15-32-28/h7-12,14-15,25,27H,13,16-18H2,1-6H3/t25-,27+/m1/s1
InChIKeyJTTVRMUVONKMIN-VPUSJEBWSA-N
XLogP4.60
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (CID 86270673) is 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is COc1ccc([C@H]2C[C@@H]2COc2cc(N(Cc3ccc(C)nc3C)Cc3ccc(C)nc3C)c(=O)n(C)n2)nc1.
What is the InChIKey of 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The InChIKey is JTTVRMUVONKMIN-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-19-7-9-23(21(3)33-19)16-37(17-24-10-8-20(2)34-22(24)4)29-14-30(35-36(5)31(29)38)40-18-25-13-27(25)28-12-11-26(39-6)15-32-28/h7-12,14-15,25,27H,13,16-18H2,1-6H3/t25-,27+/m1/s1.
What are the key properties of 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one has a molecular weight of 540.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2,6-dimethyl-3-pyridinyl)methyl]amino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 86270673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).