1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

C26H28N4O4 — CID 86763793

IUPAC1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H28N4O4/c1-16(32)30-15-26(9-11-29(12-10-26)25-28-19-5-3-4-6-22(19)34-25)23-18-8-7-17(33-2)13-20(18)27-24(23)21(30)14-31/h3-8,13,21,27,31H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyDDXMEVYCNPMOLO-NRFANRHFSA-N
MW460.53 g/mol
LogP3.75
Rot. Bonds3

About 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (PubChem CID 86763793) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
PubChem CID86763793
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H28N4O4/c1-16(32)30-15-26(9-11-29(12-10-26)25-28-19-5-3-4-6-22(19)34-25)23-18-8-7-17(33-2)13-20(18)27-24(23)21(30)14-31/h3-8,13,21,27,31H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyDDXMEVYCNPMOLO-NRFANRHFSA-N
XLogP3.75
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (CID 86763793) is 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is DDXMEVYCNPMOLO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16(32)30-15-26(9-11-29(12-10-26)25-28-19-5-3-4-6-22(19)34-25)23-18-8-7-17(33-2)13-20(18)27-24(23)21(30)14-31/h3-8,13,21,27,31H,9-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 460.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 86763793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).