(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H29N3O2 — CID 98752081

IUPAC(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O
InChIInChI=1S/C20H29N3O2/c1-13-6-5-9-17(14(13)2)22-19(24)12-23-11-16-8-4-3-7-15(16)10-18(23)20(21)25/h3-4,7-8,13-14,17-18H,5-6,9-12H2,1-2H3,(H2,21,25)(H,22,24)/t13-,14+,17+,18-/m1/s1
InChIKeyUQAJTAPPTYGPPA-IDCJVQTKSA-N
MW343.47 g/mol
LogP1.84
Rot. Bonds4

About (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 98752081) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID98752081
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O
InChIInChI=1S/C20H29N3O2/c1-13-6-5-9-17(14(13)2)22-19(24)12-23-11-16-8-4-3-7-15(16)10-18(23)20(21)25/h3-4,7-8,13-14,17-18H,5-6,9-12H2,1-2H3,(H2,21,25)(H,22,24)/t13-,14+,17+,18-/m1/s1
InChIKeyUQAJTAPPTYGPPA-IDCJVQTKSA-N
XLogP1.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55926915
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957759
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634183
(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40821814
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 11908002
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 98752081) is (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O.
What is the InChIKey of (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UQAJTAPPTYGPPA-IDCJVQTKSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13-6-5-9-17(14(13)2)22-19(24)12-23-11-16-8-4-3-7-15(16)10-18(23)20(21)25/h3-4,7-8,13-14,17-18H,5-6,9-12H2,1-2H3,(H2,21,25)(H,22,24)/t13-,14+,17+,18-/m1/s1.
What are the key properties of (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 98752081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).