1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide

C27H30ClN3O3 — CID 89320634

IUPAC1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide
SMILES[H]/N=C(\N=C(/C)CC1CCCC1)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C27H30ClN3O3/c1-17(12-18-6-4-5-7-18)30-27(29)22-16-31(15-19-8-10-20(28)11-9-19)23-14-25(34-3)24(33-2)13-21(23)26(22)32/h8-11,13-14,16,18,29H,4-7,12,15H2,1-3H3/b29-27-,30-17+
InChIKeyPFKVHPNMPSKEOG-TYJYRTHGSA-N
MW480.01 g/mol
LogP6.09
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide

1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide (PubChem CID 89320634) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide
PubChem CID89320634
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide
SMILES[H]/N=C(\N=C(/C)CC1CCCC1)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C27H30ClN3O3/c1-17(12-18-6-4-5-7-18)30-27(29)22-16-31(15-19-8-10-20(28)11-9-19)23-14-25(34-3)24(33-2)13-21(23)26(22)32/h8-11,13-14,16,18,29H,4-7,12,15H2,1-3H3/b29-27-,30-17+
InChIKeyPFKVHPNMPSKEOG-TYJYRTHGSA-N
XLogP6.09
TPSA76.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide (CID 89320634) is 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide is [H]/N=C(\N=C(/C)CC1CCCC1)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide?
The InChIKey is PFKVHPNMPSKEOG-TYJYRTHGSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-17(12-18-6-4-5-7-18)30-27(29)22-16-31(15-19-8-10-20(28)11-9-19)23-14-25(34-3)24(33-2)13-21(23)26(22)32/h8-11,13-14,16,18,29H,4-7,12,15H2,1-3H3/b29-27-,30-17+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide?
1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide has a molecular weight of 480.01 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(1-cyclopentylpropan-2-ylidene)-6,7-dimethoxy-4-oxoquinoline-3-carboximidamide is sourced from PubChem (CID 89320634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).