N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide

C34H40N4O2 — CID 146503794

IUPACN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(N5CCNCC5)ccc34)cc2)cc1C
InChIInChI=1S/C34H40N4O2/c1-24-20-27(10-13-31(24)40-5)26-8-6-25(7-9-26)23-38(32(39)22-34(2,3)4)33-30-12-11-29(21-28(30)14-15-36-33)37-18-16-35-17-19-37/h6-15,20-21,35H,16-19,22-23H2,1-5H3
InChIKeyUCMRRULHBQPBTD-UHFFFAOYSA-N
MW536.72 g/mol
LogP6.60
Rot. Bonds7

About N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide

N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide (PubChem CID 146503794) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide.

Molecular Properties

Compound NameN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide
PubChem CID146503794
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC NameN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(N5CCNCC5)ccc34)cc2)cc1C
InChIInChI=1S/C34H40N4O2/c1-24-20-27(10-13-31(24)40-5)26-8-6-25(7-9-26)23-38(32(39)22-34(2,3)4)33-30-12-11-29(21-28(30)14-15-36-33)37-18-16-35-17-19-37/h6-15,20-21,35H,16-19,22-23H2,1-5H3
InChIKeyUCMRRULHBQPBTD-UHFFFAOYSA-N
XLogP6.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide?
The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide (CID 146503794) is N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide.
What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide?
The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(N5CCNCC5)ccc34)cc2)cc1C.
What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide?
The InChIKey is UCMRRULHBQPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-24-20-27(10-13-31(24)40-5)26-8-6-25(7-9-26)23-38(32(39)22-34(2,3)4)33-30-12-11-29(21-28(30)14-15-36-33)37-18-16-35-17-19-37/h6-15,20-21,35H,16-19,22-23H2,1-5H3.
What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide?
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide has a molecular weight of 536.72 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide is sourced from PubChem (CID 146503794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).