6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C36H42ClN5O2 — CID 87789762

IUPAC6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1
InChIInChI=1S/C36H42ClN5O2/c1-25-13-17-38-23-29(25)22-28-7-5-6-8-34(28)42(30-9-11-32(44-4)12-10-30)31-15-19-41(20-16-31)27(3)14-18-39-36(43)33-24-40-35(37)21-26(33)2/h5-13,17,21,23-24,27,31H,14-16,18-20,22H2,1-4H3,(H,39,43)/t27-/m1/s1
InChIKeyWRUXHYAMGYTPKR-HHHXNRCGSA-N
MW612.22 g/mol
LogP7.16
Rot. Bonds11

About 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 87789762) has the molecular formula C36H42ClN5O2 and a molecular weight of 612.22 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID87789762
Molecular FormulaC36H42ClN5O2
Molecular Weight612.22 g/mol
Exact Mass611.30
IUPAC Name6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1
InChIInChI=1S/C36H42ClN5O2/c1-25-13-17-38-23-29(25)22-28-7-5-6-8-34(28)42(30-9-11-32(44-4)12-10-30)31-15-19-41(20-16-31)27(3)14-18-39-36(43)33-24-40-35(37)21-26(33)2/h5-13,17,21,23-24,27,31H,14-16,18-20,22H2,1-4H3,(H,39,43)/t27-/m1/s1
InChIKeyWRUXHYAMGYTPKR-HHHXNRCGSA-N
XLogP7.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.22
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 87789762) is 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is WRUXHYAMGYTPKR-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H42ClN5O2/c1-25-13-17-38-23-29(25)22-28-7-5-6-8-34(28)42(30-9-11-32(44-4)12-10-30)31-15-19-41(20-16-31)27(3)14-18-39-36(43)33-24-40-35(37)21-26(33)2/h5-13,17,21,23-24,27,31H,14-16,18-20,22H2,1-4H3,(H,39,43)/t27-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 612.22 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 87789762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).