4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile

C36H37N5O3 — CID 166632486

IUPAC4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCCCc4cccnc4)ncc3c2)CC1
InChIInChI=1S/C36H37N5O3/c37-26-36(30-11-3-1-4-12-30)13-18-41(19-14-36)34(42)28-21-29-25-39-33(44-20-8-10-27-9-7-15-38-24-27)23-31(29)32(22-28)35(43)40-16-5-2-6-17-40/h1,3-4,7,9,11-12,15,21-25H,2,5-6,8,10,13-14,16-20H2
InChIKeyQVQWOEMOKOSJNV-UHFFFAOYSA-N
MW587.72 g/mol
LogP5.97
Rot. Bonds8

About 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile

4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile (PubChem CID 166632486) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile
PubChem CID166632486
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Name4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCCCc4cccnc4)ncc3c2)CC1
InChIInChI=1S/C36H37N5O3/c37-26-36(30-11-3-1-4-12-30)13-18-41(19-14-36)34(42)28-21-29-25-39-33(44-20-8-10-27-9-7-15-38-24-27)23-31(29)32(22-28)35(43)40-16-5-2-6-17-40/h1,3-4,7,9,11-12,15,21-25H,2,5-6,8,10,13-14,16-20H2
InChIKeyQVQWOEMOKOSJNV-UHFFFAOYSA-N
XLogP5.97
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile (CID 166632486) is 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCCCc4cccnc4)ncc3c2)CC1.
What is the InChIKey of 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile?
The InChIKey is QVQWOEMOKOSJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c37-26-36(30-11-3-1-4-12-30)13-18-41(19-14-36)34(42)28-21-29-25-39-33(44-20-8-10-27-9-7-15-38-24-27)23-31(29)32(22-28)35(43)40-16-5-2-6-17-40/h1,3-4,7,9,11-12,15,21-25H,2,5-6,8,10,13-14,16-20H2.
What are the key properties of 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile?
4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile has a molecular weight of 587.72 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[5-(piperidine-1-carbonyl)-3-(3-pyridin-3-ylpropoxy)isoquinoline-7-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 166632486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).