ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate

C27H34Cl2N4O4 — CID 77496585

IUPACethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate
SMILESCCOC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C27H34Cl2N4O4/c1-3-37-27(36)31-10-6-17-12-19(25(29)23(28)13-17)16-33(20-4-5-20)26(35)22-15-30-9-7-21(22)18-8-11-32(2)24(34)14-18/h8,11-14,20-22,30H,3-7,9-10,15-16H2,1-2H3,(H,31,36)
InChIKeyRPCFYCTVFOOMPX-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.87
Rot. Bonds9

About ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate

ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate (PubChem CID 77496585) has the molecular formula C27H34Cl2N4O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate
PubChem CID77496585
Molecular FormulaC27H34Cl2N4O4
Molecular Weight549.50 g/mol
Exact Mass548.20
IUPAC Nameethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate
SMILESCCOC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C27H34Cl2N4O4/c1-3-37-27(36)31-10-6-17-12-19(25(29)23(28)13-17)16-33(20-4-5-20)26(35)22-15-30-9-7-21(22)18-8-11-32(2)24(34)14-18/h8,11-14,20-22,30H,3-7,9-10,15-16H2,1-2H3,(H,31,36)
InChIKeyRPCFYCTVFOOMPX-UHFFFAOYSA-N
XLogP3.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate (CID 77496585) is ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate is CCOC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate?
The InChIKey is RPCFYCTVFOOMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O4/c1-3-37-27(36)31-10-6-17-12-19(25(29)23(28)13-17)16-33(20-4-5-20)26(35)22-15-30-9-7-21(22)18-8-11-32(2)24(34)14-18/h8,11-14,20-22,30H,3-7,9-10,15-16H2,1-2H3,(H,31,36).
What are the key properties of ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate?
ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate has a molecular weight of 549.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 77496585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).