1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

C33H40N6O2 — CID 110066214

IUPAC1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESO=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cn(C3CCCC3)c3ccccc13)CC2
InChIInChI=1S/C33H40N6O2/c40-32-33(14-7-17-38-23-27(35-36-38)24-41-31-13-6-1-8-25(31)20-34-32)15-18-37(19-16-33)21-26-22-39(28-9-2-3-10-28)30-12-5-4-11-29(26)30/h1,4-6,8,11-13,22-23,28H,2-3,7,9-10,14-21,24H2,(H,34,40)
InChIKeyCFAQXCLBPBXYLT-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.62
Rot. Bonds3

About 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (PubChem CID 110066214) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
PubChem CID110066214
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESO=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cn(C3CCCC3)c3ccccc13)CC2
InChIInChI=1S/C33H40N6O2/c40-32-33(14-7-17-38-23-27(35-36-38)24-41-31-13-6-1-8-25(31)20-34-32)15-18-37(19-16-33)21-26-22-39(28-9-2-3-10-28)30-12-5-4-11-29(26)30/h1,4-6,8,11-13,22-23,28H,2-3,7,9-10,14-21,24H2,(H,34,40)
InChIKeyCFAQXCLBPBXYLT-UHFFFAOYSA-N
XLogP5.62
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one with MolForge

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Related Compounds

1'-[[1-(2-morpholin-4-ylethyl)indol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066189
1'-(cyclopropylmethyl)spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075161
1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110065642
1'-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075454
1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066197
1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066213
1'-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066223
13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110066663
2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069993
1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 110065048
1'-(cyclohexylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134788002
(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064781

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The IUPAC name of 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (CID 110066214) is 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cn(C3CCCC3)c3ccccc13)CC2.
What is the InChIKey of 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The InChIKey is CFAQXCLBPBXYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c40-32-33(14-7-17-38-23-27(35-36-38)24-41-31-13-6-1-8-25(31)20-34-32)15-18-37(19-16-33)21-26-22-39(28-9-2-3-10-28)30-12-5-4-11-29(26)30/h1,4-6,8,11-13,22-23,28H,2-3,7,9-10,14-21,24H2,(H,34,40).
What are the key properties of 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one has a molecular weight of 552.72 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is sourced from PubChem (CID 110066214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).