N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C20H22N4O3S — CID 45195102

IUPACN-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CSc1ncccn1)CC2)C1CCCO1
InChIInChI=1S/C20H22N4O3S/c25-18(13-28-20-21-7-2-8-22-20)24-9-6-14-4-5-16(11-15(14)12-24)23-19(26)17-3-1-10-27-17/h2,4-5,7-8,11,17H,1,3,6,9-10,12-13H2,(H,23,26)
InChIKeyCPVMMEXFRYBFKR-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.27
Rot. Bonds5

About N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 45195102) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID45195102
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CSc1ncccn1)CC2)C1CCCO1
InChIInChI=1S/C20H22N4O3S/c25-18(13-28-20-21-7-2-8-22-20)24-9-6-14-4-5-16(11-15(14)12-24)23-19(26)17-3-1-10-27-17/h2,4-5,7-8,11,17H,1,3,6,9-10,12-13H2,(H,23,26)
InChIKeyCPVMMEXFRYBFKR-UHFFFAOYSA-N
XLogP2.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45171333
(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25364240
(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97273504
N-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 72897351
(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 42462011
N-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45183582
(2R)-N-[2-(3-fluoro-4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97274157
(2R)-N-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278659
(2S)-N-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278658
N-[2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 24791649
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
(2R)-N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25297833

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 45195102) is N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)CSc1ncccn1)CC2)C1CCCO1.
What is the InChIKey of N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is CPVMMEXFRYBFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-18(13-28-20-21-7-2-8-22-20)24-9-6-14-4-5-16(11-15(14)12-24)23-19(26)17-3-1-10-27-17/h2,4-5,7-8,11,17H,1,3,6,9-10,12-13H2,(H,23,26).
What are the key properties of N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 45195102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).