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

C30H38ClN5O2 — CID 57395816

IUPAC6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1
InChIInChI=1S/C30H38ClN5O2/c1-21-9-13-32-18-24(21)20-36(25-5-7-27(38-4)8-6-25)26-11-15-35(16-12-26)23(3)10-14-33-30(37)28-19-34-29(31)17-22(28)2/h5-9,13,17-19,23,26H,10-12,14-16,20H2,1-4H3,(H,33,37)/t23-/m1/s1
InChIKeyKONUPWFAXUVZPY-HSZRJFAPSA-N
MW536.12 g/mol
LogP5.44
Rot. Bonds10

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

6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 57395816) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID57395816
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC Name6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1
InChIInChI=1S/C30H38ClN5O2/c1-21-9-13-32-18-24(21)20-36(25-5-7-27(38-4)8-6-25)26-11-15-35(16-12-26)23(3)10-14-33-30(37)28-19-34-29(31)17-22(28)2/h5-9,13,17-19,23,26H,10-12,14-16,20H2,1-4H3,(H,33,37)/t23-/m1/s1
InChIKeyKONUPWFAXUVZPY-HSZRJFAPSA-N
XLogP5.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 57395816) is 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COc1ccc(N(Cc2cnccc2C)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-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is KONUPWFAXUVZPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-21-9-13-32-18-24(21)20-36(25-5-7-27(38-4)8-6-25)26-11-15-35(16-12-26)23(3)10-14-33-30(37)28-19-34-29(31)17-22(28)2/h5-9,13,17-19,23,26H,10-12,14-16,20H2,1-4H3,(H,33,37)/t23-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 5.44, 10 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-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 57395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).