phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C28H29N5O3 — CID 10005520

IUPACphenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)Oc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O3/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)36-23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)
InChIKeyYONUECDHHHYHOU-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.02
Rot. Bonds7

About phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 10005520) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID10005520
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namephenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)Oc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O3/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)36-23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)
InChIKeyYONUECDHHHYHOU-UHFFFAOYSA-N
XLogP4.02
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 10005520) is phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)Oc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is YONUECDHHHYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)36-23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35).
What are the key properties of phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 10005520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).