1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one

C34H49N3O2 — CID 15982791

IUPAC1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C34H49N3O2/c1-3-35(23-29-17-15-27(2)16-18-29)25-30(38)26-37-32-14-10-9-13-31(32)34(33(37)39)19-21-36(22-20-34)24-28-11-7-5-4-6-8-12-28/h9-10,13-18,28,30,38H,3-8,11-12,19-26H2,1-2H3
InChIKeyAYCGNXRJKLUATE-UHFFFAOYSA-N
MW531.79 g/mol
LogP5.92
Rot. Bonds9

About 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one

1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 15982791) has the molecular formula C34H49N3O2 and a molecular weight of 531.79 g/mol. Its IUPAC name is 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID15982791
Molecular FormulaC34H49N3O2
Molecular Weight531.79 g/mol
Exact Mass531.38
IUPAC Name1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C34H49N3O2/c1-3-35(23-29-17-15-27(2)16-18-29)25-30(38)26-37-32-14-10-9-13-31(32)34(33(37)39)19-21-36(22-20-34)24-28-11-7-5-4-6-8-12-28/h9-10,13-18,28,30,38H,3-8,11-12,19-26H2,1-2H3
InChIKeyAYCGNXRJKLUATE-UHFFFAOYSA-N
XLogP5.92
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one (CID 15982791) is 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one is CCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is AYCGNXRJKLUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O2/c1-3-35(23-29-17-15-27(2)16-18-29)25-30(38)26-37-32-14-10-9-13-31(32)34(33(37)39)19-21-36(22-20-34)24-28-11-7-5-4-6-8-12-28/h9-10,13-18,28,30,38H,3-8,11-12,19-26H2,1-2H3.
What are the key properties of 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one?
1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 531.79 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclooctylmethyl)-1-[3-[ethyl-[(4-methylphenyl)methyl]amino]-2-hydroxypropyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 15982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).