6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C31H44ClN5O3 — CID 71451541

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(C(=O)CC1CCOCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C31H44ClN5O3/c1-21-5-11-33-19-26(21)20-37(29(38)18-25-9-15-40-16-10-25)27-7-13-36(14-8-27)23(3)6-12-34-31(39)30-22(2)17-28(32)35-24(30)4/h5,11,17,19,23,25,27H,6-10,12-16,18,20H2,1-4H3,(H,34,39)/t23-/m1/s1
InChIKeyGMQFBAWGLGVDPZ-HSZRJFAPSA-N
MW570.18 g/mol
LogP4.87
Rot. Bonds10

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 71451541) has the molecular formula C31H44ClN5O3 and a molecular weight of 570.18 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID71451541
Molecular FormulaC31H44ClN5O3
Molecular Weight570.18 g/mol
Exact Mass569.31
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(C(=O)CC1CCOCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C31H44ClN5O3/c1-21-5-11-33-19-26(21)20-37(29(38)18-25-9-15-40-16-10-25)27-7-13-36(14-8-27)23(3)6-12-34-31(39)30-22(2)17-28(32)35-24(30)4/h5,11,17,19,23,25,27H,6-10,12-16,18,20H2,1-4H3,(H,34,39)/t23-/m1/s1
InChIKeyGMQFBAWGLGVDPZ-HSZRJFAPSA-N
XLogP4.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.18
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 71451541) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(C(=O)CC1CCOCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is GMQFBAWGLGVDPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H44ClN5O3/c1-21-5-11-33-19-26(21)20-37(29(38)18-25-9-15-40-16-10-25)27-7-13-36(14-8-27)23(3)6-12-34-31(39)30-22(2)17-28(32)35-24(30)4/h5,11,17,19,23,25,27H,6-10,12-16,18,20H2,1-4H3,(H,34,39)/t23-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 570.18 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-[2-(oxan-4-yl)acetyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 71451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).