(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide

C35H44ClN5O2 — CID 175422378

IUPAC(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCCCC(c1cc(C)nc(NC(=O)[C@H]2c3ccccc3C(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1)N(C)C
InChIInChI=1S/C35H44ClN5O2/c1-6-7-12-31(39(4)5)26-20-24(3)37-32(21-26)38-34(42)33-28-10-8-9-11-29(28)35(43)41(33)27-15-17-40(18-16-27)22-25-13-14-30(36)23(2)19-25/h8-11,13-14,19-21,27,31,33H,6-7,12,15-18,22H2,1-5H3,(H,37,38,42)/t31?,33-/m1/s1
InChIKeyVKKZDBDCQDKCAT-NFCCVXSLSA-N
MW602.22 g/mol
LogP6.94
Rot. Bonds10

About (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide

(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 175422378) has the molecular formula C35H44ClN5O2 and a molecular weight of 602.22 g/mol. Its IUPAC name is (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID175422378
Molecular FormulaC35H44ClN5O2
Molecular Weight602.22 g/mol
Exact Mass601.32
IUPAC Name(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCCCC(c1cc(C)nc(NC(=O)[C@H]2c3ccccc3C(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1)N(C)C
InChIInChI=1S/C35H44ClN5O2/c1-6-7-12-31(39(4)5)26-20-24(3)37-32(21-26)38-34(42)33-28-10-8-9-11-29(28)35(43)41(33)27-15-17-40(18-16-27)22-25-13-14-30(36)23(2)19-25/h8-11,13-14,19-21,27,31,33H,6-7,12,15-18,22H2,1-5H3,(H,37,38,42)/t31?,33-/m1/s1
InChIKeyVKKZDBDCQDKCAT-NFCCVXSLSA-N
XLogP6.94
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.22
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide (CID 175422378) is (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide is CCCCC(c1cc(C)nc(NC(=O)[C@H]2c3ccccc3C(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1)N(C)C.
What is the InChIKey of (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is VKKZDBDCQDKCAT-NFCCVXSLSA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-6-7-12-31(39(4)5)26-20-24(3)37-32(21-26)38-34(42)33-28-10-8-9-11-29(28)35(43)41(33)27-15-17-40(18-16-27)22-25-13-14-30(36)23(2)19-25/h8-11,13-14,19-21,27,31,33H,6-7,12,15-18,22H2,1-5H3,(H,37,38,42)/t31?,33-/m1/s1.
What are the key properties of (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide?
(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 602.22 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 175422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).