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

C25H36N4O4 — CID 71759828

IUPAC1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C)CC1
InChIInChI=1S/C25H36N4O4/c1-26-8-6-25(7-9-26)17-29(22(31)15-28-10-12-33-13-11-28)21(16-30)24-23(25)19-5-4-18(32-3)14-20(19)27(24)2/h4-5,14,21,30H,6-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeySVKRLMHXCJBXRN-OAQYLSRUSA-N
MW456.59 g/mol
LogP1.36
Rot. Bonds4

About 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

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 (PubChem CID 71759828) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone
PubChem CID71759828
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C)CC1
InChIInChI=1S/C25H36N4O4/c1-26-8-6-25(7-9-26)17-29(22(31)15-28-10-12-33-13-11-28)21(16-30)24-23(25)19-5-4-18(32-3)14-20(19)27(24)2/h4-5,14,21,30H,6-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeySVKRLMHXCJBXRN-OAQYLSRUSA-N
XLogP1.36
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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)-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
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
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
(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
[(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
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-morpholin-4-ylethanone
CID 141303253
(1S)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
CID 71759016
[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
CID 71760209
1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
CID 54665988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is SVKRLMHXCJBXRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-26-8-6-25(7-9-26)17-29(22(31)15-28-10-12-33-13-11-28)21(16-30)24-23(25)19-5-4-18(32-3)14-20(19)27(24)2/h4-5,14,21,30H,6-13,15-17H2,1-3H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.59 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71759828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).