[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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

C49H54N14O2 — CID 155131852

IUPAC[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC)cc2cc(C3CC4CCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6C)CC4N3)cnc21
InChIInChI=1S/C49H54N14O2/c1-4-61-41(47-57-38-19-34(24-54-45(38)62(47)5-2)48(64)59-14-7-9-35(50)26-59)21-31-16-32(22-52-43(31)61)36-17-29-12-15-60(27-39(29)55-36)49(65)33-18-37-44(53-23-33)58(3)46(56-37)40-20-30-8-6-13-51-42(30)63(40)25-28-10-11-28/h6,8,13,16,18-24,28-29,35-36,39,55H,4-5,7,9-12,14-15,17,25-27,50H2,1-3H3/t29?,35-,36?,39?/m1/s1
InChIKeyYYWASOXFGBOYBH-RPBBWVHFSA-N
MW871.07 g/mol
LogP6.32
Rot. Bonds9

About [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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

[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 (PubChem CID 155131852) has the molecular formula C49H54N14O2 and a molecular weight of 871.07 g/mol. Its IUPAC name is [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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.

Molecular Properties

Compound Name[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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
PubChem CID155131852
Molecular FormulaC49H54N14O2
Molecular Weight871.07 g/mol
Exact Mass870.46
IUPAC Name[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC)cc2cc(C3CC4CCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6C)CC4N3)cnc21
InChIInChI=1S/C49H54N14O2/c1-4-61-41(47-57-38-19-34(24-54-45(38)62(47)5-2)48(64)59-14-7-9-35(50)26-59)21-31-16-32(22-52-43(31)61)36-17-29-12-15-60(27-39(29)55-36)49(65)33-18-37-44(53-23-33)58(3)46(56-37)40-20-30-8-6-13-51-42(30)63(40)25-28-10-11-28/h6,8,13,16,18-24,28-29,35-36,39,55H,4-5,7,9-12,14-15,17,25-27,50H2,1-3H3/t29?,35-,36?,39?/m1/s1
InChIKeyYYWASOXFGBOYBH-RPBBWVHFSA-N
XLogP6.32
TPSA175.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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?
The IUPAC name of [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 (CID 155131852) is [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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.
What is the SMILES notation for [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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?
The canonical SMILES for [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC)cc2cc(C3CC4CCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6C)CC4N3)cnc21.
What is the InChIKey of [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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?
The InChIKey is YYWASOXFGBOYBH-RPBBWVHFSA-N. The full InChI is InChI=1S/C49H54N14O2/c1-4-61-41(47-57-38-19-34(24-54-45(38)62(47)5-2)48(64)59-14-7-9-35(50)26-59)21-31-16-32(22-52-43(31)61)36-17-29-12-15-60(27-39(29)55-36)49(65)33-18-37-44(53-23-33)58(3)46(56-37)40-20-30-8-6-13-51-42(30)63(40)25-28-10-11-28/h6,8,13,16,18-24,28-29,35-36,39,55H,4-5,7,9-12,14-15,17,25-27,50H2,1-3H3/t29?,35-,36?,39?/m1/s1.
What are the key properties of [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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?
[2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 has a molecular weight of 871.07 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]-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 is sourced from PubChem (CID 155131852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).