1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C50H56N14O2 — CID 145330091

IUPAC1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C26H29N7O.C24H27N7O/c1-31-24-20(11-19(13-29-24)26(34)32-10-7-17-6-9-27-21(17)15-32)30-25(31)22-12-18-3-2-8-28-23(18)33(22)14-16-4-5-16;1-29-22-19(10-17(12-27-22)24(32)30-9-3-5-18(25)14-30)28-23(29)20-11-16-4-2-8-26-21(16)31(20)13-15-6-7-15/h2-3,8,11-13,16-17,21,27H,4-7,9-10,14-15H2,1H3;2,4,8,10-12,15,18H,3,5-7,9,13-14,25H2,1H3/t;18-/m.1/s1
InChIKeyZCBCWPKTNTWQNL-GRCRRGHYSA-N
MW885.09 g/mol
LogP6.18
Rot. Bonds8

About 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 145330091) has the molecular formula C50H56N14O2 and a molecular weight of 885.09 g/mol. Its IUPAC name is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID145330091
Molecular FormulaC50H56N14O2
Molecular Weight885.09 g/mol
Exact Mass884.47
IUPAC Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C26H29N7O.C24H27N7O/c1-31-24-20(11-19(13-29-24)26(34)32-10-7-17-6-9-27-21(17)15-32)30-25(31)22-12-18-3-2-8-28-23(18)33(22)14-16-4-5-16;1-29-22-19(10-17(12-27-22)24(32)30-9-3-5-18(25)14-30)28-23(29)20-11-16-4-2-8-26-21(16)31(20)13-15-6-7-15/h2-3,8,11-13,16-17,21,27H,4-7,9-10,14-15H2,1H3;2,4,8,10-12,15,18H,3,5-7,9,13-14,25H2,1H3/t;18-/m.1/s1
InChIKeyZCBCWPKTNTWQNL-GRCRRGHYSA-N
XLogP6.18
TPSA175.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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Related Compounds

(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
(4-Propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166632966
7-cycloheptyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379014
4-[[5-[4-(3-Methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279758
4-[[5-(4-Piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279820
4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304064
4-[[5-(3-Propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304066
4-[[5-(4-Cyclopropyl-3,3-dimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304378
(2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(4-methylpiperazin-1-yl)methanone
CID 44432177
N-(3-(1H-imidazol-1-yl)propyl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432185
(2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((R)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(4-methylpiperazin-1-yl)methanone
CID 44432192
2-[[5-[(3aR,7aS)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-pyridinyl]amino]-7-cycloheptyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377615

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 145330091) is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21.
What is the InChIKey of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is ZCBCWPKTNTWQNL-GRCRRGHYSA-N. The full InChI is InChI=1S/C26H29N7O.C24H27N7O/c1-31-24-20(11-19(13-29-24)26(34)32-10-7-17-6-9-27-21(17)15-32)30-25(31)22-12-18-3-2-8-28-23(18)33(22)14-16-4-5-16;1-29-22-19(10-17(12-27-22)24(32)30-9-3-5-18(25)14-30)28-23(29)20-11-16-4-2-8-26-21(16)31(20)13-15-6-7-15/h2-3,8,11-13,16-17,21,27H,4-7,9-10,14-15H2,1H3;2,4,8,10-12,15,18H,3,5-7,9,13-14,25H2,1H3/t;18-/m.1/s1.
What are the key properties of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 885.09 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 145330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).