N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide

C32H38ClN3O2 — CID 11678172

IUPACN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIInChI=1S/C32H38ClN3O2/c1-38-31-29(33)5-4-6-30(31)36-21-19-35(20-22-36)18-3-2-17-34-32(37)28-23-26-12-11-24-7-9-25(10-8-24)13-15-27(28)16-14-26/h4-10,14,16,23H,2-3,11-13,15,17-22H2,1H3,(H,34,37)
InChIKeyOWMILJDHSTVDQS-UHFFFAOYSA-N
MW532.13 g/mol
LogP5.56
Rot. Bonds8

About N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide

N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide (PubChem CID 11678172) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
PubChem CID11678172
Molecular FormulaC32H38ClN3O2
Molecular Weight532.13 g/mol
Exact Mass531.27
IUPAC NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIInChI=1S/C32H38ClN3O2/c1-38-31-29(33)5-4-6-30(31)36-21-19-35(20-22-36)18-3-2-17-34-32(37)28-23-26-12-11-24-7-9-25(10-8-24)13-15-27(28)16-14-26/h4-10,14,16,23H,2-3,11-13,15,17-22H2,1H3,(H,34,37)
InChIKeyOWMILJDHSTVDQS-UHFFFAOYSA-N
XLogP5.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.13
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide with MolForge

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Related Compounds

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
CID 11504230
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
CID 143050992
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
2-chloro-6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266795
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10873956
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 45279481
2-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 47029114
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407
5-bromo-2-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266764

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide (CID 11678172) is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide is COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The InChIKey is OWMILJDHSTVDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-38-31-29(33)5-4-6-30(31)36-21-19-35(20-22-36)18-3-2-17-34-32(37)28-23-26-12-11-24-7-9-25(10-8-24)13-15-27(28)16-14-26/h4-10,14,16,23H,2-3,11-13,15,17-22H2,1H3,(H,34,37).
What are the key properties of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide has a molecular weight of 532.13 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide is sourced from PubChem (CID 11678172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).