N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

C24H31N5O4S — CID 23739112

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(NC(=O)CSc3nccc(C)n3)CCNCC1)CC2
InChIInChI=1S/C24H31N5O4S/c1-16-4-8-26-23(27-16)34-15-21(30)28-24(6-9-25-10-7-24)22(31)29-11-5-17-12-19(32-2)20(33-3)13-18(17)14-29/h4,8,12-13,25H,5-7,9-11,14-15H2,1-3H3,(H,28,30)
InChIKeyWPDPHMVHRUQXCH-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.72
Rot. Bonds7

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 23739112) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
PubChem CID23739112
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(NC(=O)CSc3nccc(C)n3)CCNCC1)CC2
InChIInChI=1S/C24H31N5O4S/c1-16-4-8-26-23(27-16)34-15-21(30)28-24(6-9-25-10-7-24)22(31)29-11-5-17-12-19(32-2)20(33-3)13-18(17)14-29/h4,8,12-13,25H,5-7,9-11,14-15H2,1-3H3,(H,28,30)
InChIKeyWPDPHMVHRUQXCH-UHFFFAOYSA-N
XLogP1.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (CID 23739112) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is COc1cc2c(cc1OC)CN(C(=O)C1(NC(=O)CSc3nccc(C)n3)CCNCC1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is WPDPHMVHRUQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-16-4-8-26-23(27-16)34-15-21(30)28-24(6-9-25-10-7-24)22(31)29-11-5-17-12-19(32-2)20(33-3)13-18(17)14-29/h4,8,12-13,25H,5-7,9-11,14-15H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 485.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 23739112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).