5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C40H41ClN6O4 — CID 166553887

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc4ncccc4c3)CC21
InChIInChI=1S/C40H41ClN6O4/c1-42-39(50)35(11-5-9-25-7-3-2-4-8-25)45-38(49)33-24-46(37(48)18-28-20-44-36-19-30(41)13-14-31(28)36)21-29-22-47(23-32(29)33)40(51)27-12-15-34-26(17-27)10-6-16-43-34/h2-4,6-8,10,12-17,19-20,29,32-33,35,44H,5,9,11,18,21-24H2,1H3,(H,42,50)(H,45,49)/t29?,32?,33?,35-/m0/s1
InChIKeyJZAUYQDUGMUXJR-RCJMKVCOSA-N
MW705.26 g/mol
LogP5.01
Rot. Bonds10

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166553887) has the molecular formula C40H41ClN6O4 and a molecular weight of 705.26 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166553887
Molecular FormulaC40H41ClN6O4
Molecular Weight705.26 g/mol
Exact Mass704.29
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc4ncccc4c3)CC21
InChIInChI=1S/C40H41ClN6O4/c1-42-39(50)35(11-5-9-25-7-3-2-4-8-25)45-38(49)33-24-46(37(48)18-28-20-44-36-19-30(41)13-14-31(28)36)21-29-22-47(23-32(29)33)40(51)27-12-15-34-26(17-27)10-6-16-43-34/h2-4,6-8,10,12-17,19-20,29,32-33,35,44H,5,9,11,18,21-24H2,1H3,(H,42,50)(H,45,49)/t29?,32?,33?,35-/m0/s1
InChIKeyJZAUYQDUGMUXJR-RCJMKVCOSA-N
XLogP5.01
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.26
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166553887) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc4ncccc4c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is JZAUYQDUGMUXJR-RCJMKVCOSA-N. The full InChI is InChI=1S/C40H41ClN6O4/c1-42-39(50)35(11-5-9-25-7-3-2-4-8-25)45-38(49)33-24-46(37(48)18-28-20-44-36-19-30(41)13-14-31(28)36)21-29-22-47(23-32(29)33)40(51)27-12-15-34-26(17-27)10-6-16-43-34/h2-4,6-8,10,12-17,19-20,29,32-33,35,44H,5,9,11,18,21-24H2,1H3,(H,42,50)(H,45,49)/t29?,32?,33?,35-/m0/s1.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 705.26 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(quinoline-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166553887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).