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

C32H40N6O3 — CID 110075454

IUPAC1'-[[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
SMILESCOCCn1c(C)c(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)c2ccccc21
InChIInChI=1S/C32H40N6O3/c1-24-28(27-9-4-5-10-29(27)38(24)18-19-40-2)22-36-16-13-32(14-17-36)12-7-15-37-21-26(34-35-37)23-41-30-11-6-3-8-25(30)20-33-31(32)39/h3-6,8-11,21H,7,12-20,22-23H2,1-2H3,(H,33,39)
InChIKeyVSFKIBONLNIRCM-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.46
Rot. Bonds5

About 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

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 (PubChem CID 110075454) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[[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
PubChem CID110075454
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name1'-[[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
SMILESCOCCn1c(C)c(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)c2ccccc21
InChIInChI=1S/C32H40N6O3/c1-24-28(27-9-4-5-10-29(27)38(24)18-19-40-2)22-36-16-13-32(14-17-36)12-7-15-37-21-26(34-35-37)23-41-30-11-6-3-8-25(30)20-33-31(32)39/h3-6,8-11,21H,7,12-20,22-23H2,1-2H3,(H,33,39)
InChIKeyVSFKIBONLNIRCM-UHFFFAOYSA-N
XLogP4.46
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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'-[(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
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'-(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-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
1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075073
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
21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 110066606
1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075086
3-[1-(2-methoxyethyl)-2-methylindol-3-yl]propan-1-amine
CID 170868097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(C)c(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is VSFKIBONLNIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-24-28(27-9-4-5-10-29(27)38(24)18-19-40-2)22-36-16-13-32(14-17-36)12-7-15-37-21-26(34-35-37)23-41-30-11-6-3-8-25(30)20-33-31(32)39/h3-6,8-11,21H,7,12-20,22-23H2,1-2H3,(H,33,39).
What are the key properties of 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?
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 has a molecular weight of 556.71 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110075454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).