ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate

C28H32ClN3O3 — CID 46931948

IUPACethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
SMILESCCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O3/c1-3-35-28(34)31-14-10-19-6-4-5-7-22(19)20-8-9-24(26(29)16-20)25-18-30-13-11-23(25)21-12-15-32(2)27(33)17-21/h4-9,12,15-17,23,25,30H,3,10-11,13-14,18H2,1-2H3,(H,31,34)/t23-,25+/m1/s1
InChIKeyLKTNMPJKOYDWSA-NOZRDPDXSA-N
MW494.04 g/mol
LogP4.86
Rot. Bonds7

About ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate

ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (PubChem CID 46931948) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
PubChem CID46931948
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Nameethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
SMILESCCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O3/c1-3-35-28(34)31-14-10-19-6-4-5-7-22(19)20-8-9-24(26(29)16-20)25-18-30-13-11-23(25)21-12-15-32(2)27(33)17-21/h4-9,12,15-17,23,25,30H,3,10-11,13-14,18H2,1-2H3,(H,31,34)/t23-,25+/m1/s1
InChIKeyLKTNMPJKOYDWSA-NOZRDPDXSA-N
XLogP4.86
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (CID 46931948) is ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate is CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is LKTNMPJKOYDWSA-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-3-35-28(34)31-14-10-19-6-4-5-7-22(19)20-8-9-24(26(29)16-20)25-18-30-13-11-23(25)21-12-15-32(2)27(33)17-21/h4-9,12,15-17,23,25,30H,3,10-11,13-14,18H2,1-2H3,(H,31,34)/t23-,25+/m1/s1.
What are the key properties of ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 494.04 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 46931948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).