(1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C28H31N5O4 — CID 170187467

About (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 170187467) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 170187467
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: C=NC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1c2ccccc2CCN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C28H31N5O4/c1-29-16-19(14-18-10-12-30-26(18)34)31-27(35)25-20-7-4-3-6-17(20)11-13-33(25)28(36)23-15-21-22(32-23)8-5-9-24(21)37-2/h3-9,15,18-19,25,32H,1,10-14,16H2,2H3,(H,30,34)(H,31,35)/t18-,19-,25-/m0/s1
• InChIKey: SICSWYTYNUHRAS-MHPIHPPYSA-N
• XLogP: 2.63
• TPSA: 115.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 170187467) is (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is C=NC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1c2ccccc2CCN1C(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is SICSWYTYNUHRAS-MHPIHPPYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-29-16-19(14-18-10-12-30-26(18)34)31-27(35)25-20-7-4-3-6-17(20)11-13-33(25)28(36)23-15-21-22(32-23)8-5-9-24(21)37-2/h3-9,15,18-19,25,32H,1,10-14,16H2,2H3,(H,30,34)(H,31,35)/t18-,19-,25-/m0/s1.

What are the key properties of (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

(1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 170187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).