N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide

C29H27Cl2N3O2 — CID 56679108

IUPACN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide
SMILESCOc1ccc(-c2cc3cnccc3cc2C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CCNCC2)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-36-23-5-2-18(3-6-23)24-15-22-17-33-13-10-20(22)14-25(24)29(35)34-28(19-8-11-32-12-9-19)21-4-7-26(30)27(31)16-21/h2-7,10,13-17,19,28,32H,8-9,11-12H2,1H3,(H,34,35)
InChIKeyMWZGSRQNMKTYFY-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.69
Rot. Bonds6

About N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide

N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide (PubChem CID 56679108) has the molecular formula C29H27Cl2N3O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide
PubChem CID56679108
Molecular FormulaC29H27Cl2N3O2
Molecular Weight520.46 g/mol
Exact Mass519.15
IUPAC NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide
SMILESCOc1ccc(-c2cc3cnccc3cc2C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CCNCC2)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-36-23-5-2-18(3-6-23)24-15-22-17-33-13-10-20(22)14-25(24)29(35)34-28(19-8-11-32-12-9-19)21-4-7-26(30)27(31)16-21/h2-7,10,13-17,19,28,32H,8-9,11-12H2,1H3,(H,34,35)
InChIKeyMWZGSRQNMKTYFY-UHFFFAOYSA-N
XLogP6.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide (CID 56679108) is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide is COc1ccc(-c2cc3cnccc3cc2C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CCNCC2)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide?
The InChIKey is MWZGSRQNMKTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2/c1-36-23-5-2-18(3-6-23)24-15-22-17-33-13-10-20(22)14-25(24)29(35)34-28(19-8-11-32-12-9-19)21-4-7-26(30)27(31)16-21/h2-7,10,13-17,19,28,32H,8-9,11-12H2,1H3,(H,34,35).
What are the key properties of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide?
N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-(4-methoxyphenyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 56679108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).