6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C27H33N5O3S — CID 66966472

IUPAC6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3C)cc1SCCN1CCOCC1)NC2
InChIInChI=1S/C27H33N5O3S/c1-18-23(17-29-31-18)19-4-6-24(26(15-19)36-12-9-32-7-10-35-11-8-32)30-27(33)25-14-21-13-22(34-2)5-3-20(21)16-28-25/h3-6,13,15,17,25,28H,7-12,14,16H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyMFEGAKWIIPAMMQ-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.47
Rot. Bonds8

About 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 66966472) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID66966472
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3C)cc1SCCN1CCOCC1)NC2
InChIInChI=1S/C27H33N5O3S/c1-18-23(17-29-31-18)19-4-6-24(26(15-19)36-12-9-32-7-10-35-11-8-32)30-27(33)25-14-21-13-22(34-2)5-3-20(21)16-28-25/h3-6,13,15,17,25,28H,7-12,14,16H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyMFEGAKWIIPAMMQ-UHFFFAOYSA-N
XLogP3.47
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 66966472) is 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3C)cc1SCCN1CCOCC1)NC2.
What is the InChIKey of 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is MFEGAKWIIPAMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-18-23(17-29-31-18)19-4-6-24(26(15-19)36-12-9-32-7-10-35-11-8-32)30-27(33)25-14-21-13-22(34-2)5-3-20(21)16-28-25/h3-6,13,15,17,25,28H,7-12,14,16H2,1-2H3,(H,29,31)(H,30,33).
What are the key properties of 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 66966472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).