(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

C31H42N4O5 — CID 71760371

IUPAC(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1cc(CN2CC3(CCN(C(=O)NC(C)C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1
InChIInChI=1S/C31H42N4O5/c1-20(2)32-30(37)34-11-9-31(10-12-34)19-35(17-21-13-23(39-5)15-24(14-21)40-6)27(18-36)29-28(31)25-8-7-22(38-4)16-26(25)33(29)3/h7-8,13-16,20,27,36H,9-12,17-19H2,1-6H3,(H,32,37)/t27-/m0/s1
InChIKeyOLOUJCPQSLYVDO-MHZLTWQESA-N
MW550.70 g/mol
LogP4.20
Rot. Bonds7

About (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (PubChem CID 71760371) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
PubChem CID71760371
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
SMILESCOc1cc(CN2CC3(CCN(C(=O)NC(C)C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1
InChIInChI=1S/C31H42N4O5/c1-20(2)32-30(37)34-11-9-31(10-12-34)19-35(17-21-13-23(39-5)15-24(14-21)40-6)27(18-36)29-28(31)25-8-7-22(38-4)16-26(25)33(29)3/h7-8,13-16,20,27,36H,9-12,17-19H2,1-6H3,(H,32,37)/t27-/m0/s1
InChIKeyOLOUJCPQSLYVDO-MHZLTWQESA-N
XLogP4.20
TPSA88.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
CID 71759517
(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
CID 71759153
1-[(1S)-1'-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one
CID 71760633
[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759006
[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone
CID 71758896
1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone
CID 71759828
1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
CID 71758832
cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
CID 71760081
[(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71760552
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone
CID 134829559
(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
CID 71760514

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (CID 71760371) is (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is COc1cc(CN2CC3(CCN(C(=O)NC(C)C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1.
What is the InChIKey of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is OLOUJCPQSLYVDO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20(2)32-30(37)34-11-9-31(10-12-34)19-35(17-21-13-23(39-5)15-24(14-21)40-6)27(18-36)29-28(31)25-8-7-22(38-4)16-26(25)33(29)3/h7-8,13-16,20,27,36H,9-12,17-19H2,1-6H3,(H,32,37)/t27-/m0/s1.
What are the key properties of (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide?
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 71760371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).