(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H18N2O2S — CID 99936822

IUPAC(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(C#CCO)cs1
InChIInChI=1S/C18H18N2O2S/c19-18(22)17-9-14-5-1-2-6-15(14)10-20(17)11-16-8-13(12-23-16)4-3-7-21/h1-2,5-6,8,12,17,21H,7,9-11H2,(H2,19,22)/t17-/m1/s1
InChIKeyJBSDNSDEEPRNMT-QGZVFWFLSA-N
MW326.42 g/mol
LogP1.50
Rot. Bonds3

About (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 99936822) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID99936822
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(C#CCO)cs1
InChIInChI=1S/C18H18N2O2S/c19-18(22)17-9-14-5-1-2-6-15(14)10-20(17)11-16-8-13(12-23-16)4-3-7-21/h1-2,5-6,8,12,17,21H,7,9-11H2,(H2,19,22)/t17-/m1/s1
InChIKeyJBSDNSDEEPRNMT-QGZVFWFLSA-N
XLogP1.50
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]morpholine-3-carboxamide
CID 83095742
(3R)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343776
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75479669
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99954376
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99951668
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
(3R)-2-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97152965

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 99936822) is (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(C#CCO)cs1.
What is the InChIKey of (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JBSDNSDEEPRNMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O2S/c19-18(22)17-9-14-5-1-2-6-15(14)10-20(17)11-16-8-13(12-23-16)4-3-7-21/h1-2,5-6,8,12,17,21H,7,9-11H2,(H2,19,22)/t17-/m1/s1.
What are the key properties of (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99936822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).