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

C27H30ClN3O3 — CID 46931947

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

methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (PubChem CID 46931947) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is methyl 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 Name: methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
• PubChem CID: 46931947
• Molecular Formula: C27H30ClN3O3
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.20
• IUPAC Name: methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
• SMILES: COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
• InChI: InChI=1S/C27H30ClN3O3/c1-31-14-11-20(16-26(31)32)22-10-12-29-17-24(22)23-8-7-19(15-25(23)28)21-6-4-3-5-18(21)9-13-30-27(33)34-2/h3-8,11,14-16,22,24,29H,9-10,12-13,17H2,1-2H3,(H,30,33)/t22-,24+/m1/s1
• InChIKey: IEHPGROMDBPGLH-VWNXMTODSA-N
• XLogP: 4.46
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (CID 46931947) is methyl 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 methyl 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 methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate is COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.

What is the InChIKey of methyl 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 IEHPGROMDBPGLH-VWNXMTODSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-31-14-11-20(16-26(31)32)22-10-12-29-17-24(22)23-8-7-19(15-25(23)28)21-6-4-3-5-18(21)9-13-30-27(33)34-2/h3-8,11,14-16,22,24,29H,9-10,12-13,17H2,1-2H3,(H,30,33)/t22-,24+/m1/s1.

What are the key properties of methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?

methyl 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 480.01 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 46931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).