2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

C28H34N4O3 — CID 71729871

IUPAC2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2ccncc2)CC1
InChIInChI=1S/C28H34N4O3/c1-35-21-4-5-22-23(15-21)30-27-24(17-33)32(25(34)14-19-2-3-19)18-28(26(22)27)8-12-31(13-9-28)16-20-6-10-29-11-7-20/h4-7,10-11,15,19,24,30,33H,2-3,8-9,12-14,16-18H2,1H3/t24-/m1/s1
InChIKeyYUIPUPUAEYRIQN-XMMPIXPASA-N
MW474.61 g/mol
LogP3.78
Rot. Bonds6

About 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (PubChem CID 71729871) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
PubChem CID71729871
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2ccncc2)CC1
InChIInChI=1S/C28H34N4O3/c1-35-21-4-5-22-23(15-21)30-27-24(17-33)32(25(34)14-19-2-3-19)18-28(26(22)27)8-12-31(13-9-28)16-20-6-10-29-11-7-20/h4-7,10-11,15,19,24,30,33H,2-3,8-9,12-14,16-18H2,1H3/t24-/m1/s1
InChIKeyYUIPUPUAEYRIQN-XMMPIXPASA-N
XLogP3.78
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (CID 71729871) is 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is YUIPUPUAEYRIQN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34N4O3/c1-35-21-4-5-22-23(15-21)30-27-24(17-33)32(25(34)14-19-2-3-19)18-28(26(22)27)8-12-31(13-9-28)16-20-6-10-29-11-7-20/h4-7,10-11,15,19,24,30,33H,2-3,8-9,12-14,16-18H2,1H3/t24-/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 474.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 71729871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).