3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide

C29H39Cl2N3O2 — CID 123411300

IUPAC3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C29H39Cl2N3O2/c1-21-7-6-8-24(30)20-26(32-29(35)23-9-10-27(36-2)25(31)19-23)28(21)34-17-12-22(13-18-34)11-16-33-14-4-3-5-15-33/h8-10,19-20,22H,3-7,11-18H2,1-2H3,(H,32,35)
InChIKeyWUPNRUPUQHPXGP-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.74
Rot. Bonds7

About 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide

3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide (PubChem CID 123411300) has the molecular formula C29H39Cl2N3O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
PubChem CID123411300
Molecular FormulaC29H39Cl2N3O2
Molecular Weight532.56 g/mol
Exact Mass531.24
IUPAC Name3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C29H39Cl2N3O2/c1-21-7-6-8-24(30)20-26(32-29(35)23-9-10-27(36-2)25(31)19-23)28(21)34-17-12-22(13-18-34)11-16-33-14-4-3-5-15-33/h8-10,19-20,22H,3-7,11-18H2,1-2H3,(H,32,35)
InChIKeyWUPNRUPUQHPXGP-UHFFFAOYSA-N
XLogP6.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
CID 123320434
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
3,4-dichloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307548
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
CID 52985021
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
4-methoxy-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307637
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
N-(3-chloro-4-methoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carboxamide
CID 46377945
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide (CID 123411300) is 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The InChIKey is WUPNRUPUQHPXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O2/c1-21-7-6-8-24(30)20-26(32-29(35)23-9-10-27(36-2)25(31)19-23)28(21)34-17-12-22(13-18-34)11-16-33-14-4-3-5-15-33/h8-10,19-20,22H,3-7,11-18H2,1-2H3,(H,32,35).
What are the key properties of 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide has a molecular weight of 532.56 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 123411300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).