2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H52N10O5 — CID 160655761

IUPAC2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCCCO1.C[C@H]1C[C@H]1c1noc(=O)[nH]1.Cc1cc(C)cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4ccccc4[nH]2)CC3)c1
InChIInChI=1S/C34H30N8O2.C7H14O.C6H8N2O2/c1-21-14-22(2)16-26(15-21)42-32(41-13-12-40(34(41)44)25-8-9-31-24(17-25)19-35-38(31)3)27-20-39(11-10-29(27)37-42)33(43)30-18-23-6-4-5-7-28(23)36-30;1-7(2)5-3-4-6-8-7;1-3-2-4(3)5-7-6(9)10-8-5/h4-9,12-19,36H,10-11,20H2,1-3H3;3-6H2,1-2H3;3-4H,2H2,1H3,(H,7,8,9)/t;;3-,4+/m..0/s1
InChIKeyRLAIPBCBGMQGKZ-BDUZJSHFSA-N
MW837.00 g/mol
LogP7.45
Rot. Bonds5

About 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 160655761) has the molecular formula C47H52N10O5 and a molecular weight of 837.00 g/mol. Its IUPAC name is 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID160655761
Molecular FormulaC47H52N10O5
Molecular Weight837.00 g/mol
Exact Mass836.41
IUPAC Name2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCCCO1.C[C@H]1C[C@H]1c1noc(=O)[nH]1.Cc1cc(C)cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4ccccc4[nH]2)CC3)c1
InChIInChI=1S/C34H30N8O2.C7H14O.C6H8N2O2/c1-21-14-22(2)16-26(15-21)42-32(41-13-12-40(34(41)44)25-8-9-31-24(17-25)19-35-38(31)3)27-20-39(11-10-29(27)37-42)33(43)30-18-23-6-4-5-7-28(23)36-30;1-7(2)5-3-4-6-8-7;1-3-2-4(3)5-7-6(9)10-8-5/h4-9,12-19,36H,10-11,20H2,1-3H3;3-6H2,1-2H3;3-4H,2H2,1H3,(H,7,8,9)/t;;3-,4+/m..0/s1
InChIKeyRLAIPBCBGMQGKZ-BDUZJSHFSA-N
XLogP7.45
TPSA166.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 160655761) is 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)CCCCO1.C[C@H]1C[C@H]1c1noc(=O)[nH]1.Cc1cc(C)cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4ccccc4[nH]2)CC3)c1.
What is the InChIKey of 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RLAIPBCBGMQGKZ-BDUZJSHFSA-N. The full InChI is InChI=1S/C34H30N8O2.C7H14O.C6H8N2O2/c1-21-14-22(2)16-26(15-21)42-32(41-13-12-40(34(41)44)25-8-9-31-24(17-25)19-35-38(31)3)27-20-39(11-10-29(27)37-42)33(43)30-18-23-6-4-5-7-28(23)36-30;1-7(2)5-3-4-6-8-7;1-3-2-4(3)5-7-6(9)10-8-5/h4-9,12-19,36H,10-11,20H2,1-3H3;3-6H2,1-2H3;3-4H,2H2,1H3,(H,7,8,9)/t;;3-,4+/m..0/s1.
What are the key properties of 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 837.00 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxane;1-[2-(3,5-dimethylphenyl)-5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one;3-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 160655761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).