N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide

C36H37N7O3 — CID 164555755

IUPACN-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide
SMILES[H]/N=C1\C[C@@H]2CC[C@H]1N2C(=O)c1cc(OC)n2c(C)c(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5)nc4n3CC3CC3)nc2c1
InChIInChI=1S/C36H37N7O3/c1-20(38-35(44)23-7-5-4-6-8-23)28-13-11-24-15-30(41(34(24)39-28)19-22-9-10-22)33-21(2)42-31(40-33)16-25(17-32(42)46-3)36(45)43-26-12-14-29(43)27(37)18-26/h4-8,11,13,15-17,20,22,26,29,37H,9-10,12,14,18-19H2,1-3H3,(H,38,44)/b37-27+/t20-,26+,29-/m1/s1
InChIKeyNDQMNPBNRMWJHK-FQFQPSIMSA-N
MW615.74 g/mol
LogP5.97
Rot. Bonds8

About N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide

N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide (PubChem CID 164555755) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide
PubChem CID164555755
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC NameN-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide
SMILES[H]/N=C1\C[C@@H]2CC[C@H]1N2C(=O)c1cc(OC)n2c(C)c(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5)nc4n3CC3CC3)nc2c1
InChIInChI=1S/C36H37N7O3/c1-20(38-35(44)23-7-5-4-6-8-23)28-13-11-24-15-30(41(34(24)39-28)19-22-9-10-22)33-21(2)42-31(40-33)16-25(17-32(42)46-3)36(45)43-26-12-14-29(43)27(37)18-26/h4-8,11,13,15-17,20,22,26,29,37H,9-10,12,14,18-19H2,1-3H3,(H,38,44)/b37-27+/t20-,26+,29-/m1/s1
InChIKeyNDQMNPBNRMWJHK-FQFQPSIMSA-N
XLogP5.97
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide (CID 164555755) is N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide is [H]/N=C1\C[C@@H]2CC[C@H]1N2C(=O)c1cc(OC)n2c(C)c(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5)nc4n3CC3CC3)nc2c1.
What is the InChIKey of N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide?
The InChIKey is NDQMNPBNRMWJHK-FQFQPSIMSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-20(38-35(44)23-7-5-4-6-8-23)28-13-11-24-15-30(41(34(24)39-28)19-22-9-10-22)33-21(2)42-31(40-33)16-25(17-32(42)46-3)36(45)43-26-12-14-29(43)27(37)18-26/h4-8,11,13,15-17,20,22,26,29,37H,9-10,12,14,18-19H2,1-3H3,(H,38,44)/b37-27+/t20-,26+,29-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide?
N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide has a molecular weight of 615.74 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide is sourced from PubChem (CID 164555755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).