4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H41N7O4 — CID 121285382

IUPAC4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILES[H]/N=C(\N)N1CCC2(CC1)CC(C(=O)N1CCc3c(cccc3N3CCN(C)CC3)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C32H41N7O4/c1-36-15-17-37(18-16-36)26-4-2-3-25-24(26)9-12-39(27(25)28(40)35-23-7-5-21(6-8-23)30(42)43)29(41)22-19-32(20-22)10-13-38(14-11-32)31(33)34/h2-8,22,27H,9-20H2,1H3,(H3,33,34)(H,35,40)(H,42,43)/t27-/m1/s1
InChIKeyVYVDEFRINMECSZ-HHHXNRCGSA-N
MW587.73 g/mol
LogP2.59
Rot. Bonds5

About 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121285382) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121285382
Molecular FormulaC32H41N7O4
Molecular Weight587.73 g/mol
Exact Mass587.32
IUPAC Name4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILES[H]/N=C(\N)N1CCC2(CC1)CC(C(=O)N1CCc3c(cccc3N3CCN(C)CC3)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C32H41N7O4/c1-36-15-17-37(18-16-36)26-4-2-3-25-24(26)9-12-39(27(25)28(40)35-23-7-5-21(6-8-23)30(42)43)29(41)22-19-32(20-22)10-13-38(14-11-32)31(33)34/h2-8,22,27H,9-20H2,1H3,(H3,33,34)(H,35,40)(H,42,43)/t27-/m1/s1
InChIKeyVYVDEFRINMECSZ-HHHXNRCGSA-N
XLogP2.59
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121285382) is 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is [H]/N=C(\N)N1CCC2(CC1)CC(C(=O)N1CCc3c(cccc3N3CCN(C)CC3)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is VYVDEFRINMECSZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-36-15-17-37(18-16-36)26-4-2-3-25-24(26)9-12-39(27(25)28(40)35-23-7-5-21(6-8-23)30(42)43)29(41)22-19-32(20-22)10-13-38(14-11-32)31(33)34/h2-8,22,27H,9-20H2,1H3,(H3,33,34)(H,35,40)(H,42,43)/t27-/m1/s1.
What are the key properties of 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 587.73 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121285382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).