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

C27H37N3O4 — CID 71760633

IUPAC1-[(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
SMILESCCCC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO
InChIInChI=1S/C27H37N3O4/c1-4-5-23(32)30-17-27(10-12-29(13-11-27)24(33)14-18-6-7-18)25-20-9-8-19(34-3)15-21(20)28(2)26(25)22(30)16-31/h8-9,15,18,22,31H,4-7,10-14,16-17H2,1-3H3/t22-/m1/s1
InChIKeyOFUUZJKMTPLZMC-JOCHJYFZSA-N
MW467.61 g/mol
LogP3.52
Rot. Bonds6

About 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

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 (PubChem CID 71760633) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71760633
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name1-[(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
SMILESCCCC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO
InChIInChI=1S/C27H37N3O4/c1-4-5-23(32)30-17-27(10-12-29(13-11-27)24(33)14-18-6-7-18)25-20-9-8-19(34-3)15-21(20)28(2)26(25)22(30)16-31/h8-9,15,18,22,31H,4-7,10-14,16-17H2,1-3H3/t22-/m1/s1
InChIKeyOFUUZJKMTPLZMC-JOCHJYFZSA-N
XLogP3.52
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is OFUUZJKMTPLZMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-5-23(32)30-17-27(10-12-29(13-11-27)24(33)14-18-6-7-18)25-20-9-8-19(34-3)15-21(20)28(2)26(25)22(30)16-31/h8-9,15,18,22,31H,4-7,10-14,16-17H2,1-3H3/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71760633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).