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

C37H44ClN5O2 — CID 87786569

IUPAC6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C37H44ClN5O2/c1-25-14-18-39-24-30(25)23-29-8-6-7-9-34(29)43(31-10-12-33(45-5)13-11-31)32-16-20-42(21-17-32)27(3)15-19-40-37(44)36-26(2)22-35(38)41-28(36)4/h6-14,18,22,24,27,32H,15-17,19-21,23H2,1-5H3,(H,40,44)/t27-/m0/s1
InChIKeyNOEZUWOJLMTTOT-MHZLTWQESA-N
MW626.25 g/mol
LogP7.47
Rot. Bonds11

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

6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 87786569) has the molecular formula C37H44ClN5O2 and a molecular weight of 626.25 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID87786569
Molecular FormulaC37H44ClN5O2
Molecular Weight626.25 g/mol
Exact Mass625.32
IUPAC Name6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C37H44ClN5O2/c1-25-14-18-39-24-30(25)23-29-8-6-7-9-34(29)43(31-10-12-33(45-5)13-11-31)32-16-20-42(21-17-32)27(3)15-19-40-37(44)36-26(2)22-35(38)41-28(36)4/h6-14,18,22,24,27,32H,15-17,19-21,23H2,1-5H3,(H,40,44)/t27-/m0/s1
InChIKeyNOEZUWOJLMTTOT-MHZLTWQESA-N
XLogP7.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 57.47
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-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 87786569) is 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(c2ccccc2Cc2cnccc2C)C2CCN([C@@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.
What is the InChIKey of 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is NOEZUWOJLMTTOT-MHZLTWQESA-N. The full InChI is InChI=1S/C37H44ClN5O2/c1-25-14-18-39-24-30(25)23-29-8-6-7-9-34(29)43(31-10-12-33(45-5)13-11-31)32-16-20-42(21-17-32)27(3)15-19-40-37(44)36-26(2)22-35(38)41-28(36)4/h6-14,18,22,24,27,32H,15-17,19-21,23H2,1-5H3,(H,40,44)/t27-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 626.25 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-3-[4-(4-methoxy-N-[2-[(4-methyl-3-pyridinyl)methyl]phenyl]anilino)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 87786569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).