N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide

C29H30N4O — CID 171492093

IUPACN-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(NC1CCCCC1)c1ccccc1
InChIInChI=1S/C29H30N4O/c1-20-12-15-26(33-29(34)23-13-14-24-19-30-17-16-22(24)18-23)32-27(20)28(21-8-4-2-5-9-21)31-25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25,28,31H,3,6-7,10-11H2,1H3,(H,32,33,34)
InChIKeyGYYJGPPIYVSOFU-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.20
Rot. Bonds6

About N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide

N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide (PubChem CID 171492093) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide
PubChem CID171492093
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(NC1CCCCC1)c1ccccc1
InChIInChI=1S/C29H30N4O/c1-20-12-15-26(33-29(34)23-13-14-24-19-30-17-16-22(24)18-23)32-27(20)28(21-8-4-2-5-9-21)31-25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25,28,31H,3,6-7,10-11H2,1H3,(H,32,33,34)
InChIKeyGYYJGPPIYVSOFU-UHFFFAOYSA-N
XLogP6.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide (CID 171492093) is N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide is Cc1ccc(NC(=O)c2ccc3cnccc3c2)nc1C(NC1CCCCC1)c1ccccc1.
What is the InChIKey of N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide?
The InChIKey is GYYJGPPIYVSOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-12-15-26(33-29(34)23-13-14-24-19-30-17-16-22(24)18-23)32-27(20)28(21-8-4-2-5-9-21)31-25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25,28,31H,3,6-7,10-11H2,1H3,(H,32,33,34).
What are the key properties of N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide?
N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(cyclohexylamino)-phenylmethyl]-5-methyl-2-pyridinyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 171492093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).