1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile

C34H31Cl2N5O3 — CID 166628511

IUPAC1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ncc(Cl)cc4Cl)ncc3c2)CC1
InChIInChI=1S/C34H31Cl2N5O3/c35-26-17-29(36)30(38-20-26)21-44-31-18-27-24(19-39-31)15-23(16-28(27)33(43)40-11-5-2-6-12-40)32(42)41-13-9-34(22-37,10-14-41)25-7-3-1-4-8-25/h1,3-4,7-8,15-20H,2,5-6,9-14,21H2
InChIKeyXXCQOAIPHDTBIU-UHFFFAOYSA-N
MW628.56 g/mol
LogP6.84
Rot. Bonds6

About 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 166628511) has the molecular formula C34H31Cl2N5O3 and a molecular weight of 628.56 g/mol. Its IUPAC name is 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID166628511
Molecular FormulaC34H31Cl2N5O3
Molecular Weight628.56 g/mol
Exact Mass627.18
IUPAC Name1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ncc(Cl)cc4Cl)ncc3c2)CC1
InChIInChI=1S/C34H31Cl2N5O3/c35-26-17-29(36)30(38-20-26)21-44-31-18-27-24(19-39-31)15-23(16-28(27)33(43)40-11-5-2-6-12-40)32(42)41-13-9-34(22-37,10-14-41)25-7-3-1-4-8-25/h1,3-4,7-8,15-20H,2,5-6,9-14,21H2
InChIKeyXXCQOAIPHDTBIU-UHFFFAOYSA-N
XLogP6.84
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 166628511) is 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ncc(Cl)cc4Cl)ncc3c2)CC1.
What is the InChIKey of 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is XXCQOAIPHDTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O3/c35-26-17-29(36)30(38-20-26)21-44-31-18-27-24(19-39-31)15-23(16-28(27)33(43)40-11-5-2-6-12-40)32(42)41-13-9-34(22-37,10-14-41)25-7-3-1-4-8-25/h1,3-4,7-8,15-20H,2,5-6,9-14,21H2.
What are the key properties of 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 628.56 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dichloro-2-pyridinyl)methoxy]-5-(piperidine-1-carbonyl)isoquinoline-7-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 166628511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).