N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H29FN6O3 — CID 142483595

IUPACN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)c2ccc(F)cc2)C3)n1)N(N)C(C)C
InChIInChI=1S/C27H29FN6O3/c1-16(2)34(30)25(29)22-5-4-6-24(31-22)32-26(35)21-13-19-15-33(12-11-18(19)14-23(21)37-3)27(36)17-7-9-20(28)10-8-17/h4-10,13-14,16,29H,11-12,15,30H2,1-3H3,(H,31,32,35)/b29-25-
InChIKeyHBFJYZIAIABBKU-GNVQSUKOSA-N
MW504.57 g/mol
LogP3.59
Rot. Bonds6

About N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 142483595) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID142483595
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)c2ccc(F)cc2)C3)n1)N(N)C(C)C
InChIInChI=1S/C27H29FN6O3/c1-16(2)34(30)25(29)22-5-4-6-24(31-22)32-26(35)21-13-19-15-33(12-11-18(19)14-23(21)37-3)27(36)17-7-9-20(28)10-8-17/h4-10,13-14,16,29H,11-12,15,30H2,1-3H3,(H,31,32,35)/b29-25-
InChIKeyHBFJYZIAIABBKU-GNVQSUKOSA-N
XLogP3.59
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 142483595) is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)c2ccc(F)cc2)C3)n1)N(N)C(C)C.
What is the InChIKey of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HBFJYZIAIABBKU-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-16(2)34(30)25(29)22-5-4-6-24(31-22)32-26(35)21-13-19-15-33(12-11-18(19)14-23(21)37-3)27(36)17-7-9-20(28)10-8-17/h4-10,13-14,16,29H,11-12,15,30H2,1-3H3,(H,31,32,35)/b29-25-.
What are the key properties of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(4-fluorobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 142483595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).