(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H29N3O — CID 97187142

IUPAC(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N(Cc1ccccn1)C1CCCCC1
InChIInChI=1S/C23H29N3O/c1-25-16-19-10-6-5-9-18(19)15-22(25)23(27)26(21-12-3-2-4-13-21)17-20-11-7-8-14-24-20/h5-11,14,21-22H,2-4,12-13,15-17H2,1H3/t22-/m0/s1
InChIKeyLMOUBKACUBHSKR-QFIPXVFZSA-N
MW363.50 g/mol
LogP3.80
Rot. Bonds4

About (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97187142) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID97187142
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N(Cc1ccccn1)C1CCCCC1
InChIInChI=1S/C23H29N3O/c1-25-16-19-10-6-5-9-18(19)15-22(25)23(27)26(21-12-3-2-4-13-21)17-20-11-7-8-14-24-20/h5-11,14,21-22H,2-4,12-13,15-17H2,1H3/t22-/m0/s1
InChIKeyLMOUBKACUBHSKR-QFIPXVFZSA-N
XLogP3.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97187142) is (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2C[C@H]1C(=O)N(Cc1ccccn1)C1CCCCC1.
What is the InChIKey of (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LMOUBKACUBHSKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O/c1-25-16-19-10-6-5-9-18(19)15-22(25)23(27)26(21-12-3-2-4-13-21)17-20-11-7-8-14-24-20/h5-11,14,21-22H,2-4,12-13,15-17H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 363.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97187142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).