(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

C27H31FN4O4 — CID 71760344

IUPAC(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-17(34)32-16-27(10-12-31(13-11-27)26(35)29-21-7-5-4-6-20(21)28)24-19-9-8-18(36-3)14-22(19)30(2)25(24)23(32)15-33/h4-9,14,23,33H,10-13,15-16H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyATPMKTNAYRSKDB-QHCPKHFHSA-N
MW494.57 g/mol
LogP3.79
Rot. Bonds3

About (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (PubChem CID 71760344) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
PubChem CID71760344
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-17(34)32-16-27(10-12-31(13-11-27)26(35)29-21-7-5-4-6-20(21)28)24-19-9-8-18(36-3)14-22(19)30(2)25(24)23(32)15-33/h4-9,14,23,33H,10-13,15-16H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyATPMKTNAYRSKDB-QHCPKHFHSA-N
XLogP3.79
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (CID 71760344) is (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is ATPMKTNAYRSKDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17(34)32-16-27(10-12-31(13-11-27)26(35)29-21-7-5-4-6-20(21)28)24-19-9-8-18(36-3)14-22(19)30(2)25(24)23(32)15-33/h4-9,14,23,33H,10-13,15-16H2,1-3H3,(H,29,35)/t23-/m0/s1.
What are the key properties of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 71760344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).