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

C24H29N5O3 — CID 10071653

IUPACmethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3
InChIKeyKCNFJCRMUHVBER-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.93
Rot. Bonds6

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

methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate (PubChem CID 10071653) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate
PubChem CID10071653
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3
InChIKeyKCNFJCRMUHVBER-UHFFFAOYSA-N
XLogP2.93
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate with MolForge

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Related Compounds

UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 836345
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
2-(2-Oxo-5-pyridin-2-yl-1-pyridin-3-yl-3-pyridinyl)benzonitrile
CID 9924536
(4-Diphenylacetyl-piperazin-1-yl)-pyridin-3-yl-acetonitrile
CID 9978062
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-pyrrolidin-1-yl-propionyl)-piperazin-1-yl]-acetonitrile
CID 9979382
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
{4-[2-(Benzyl-phenyl-amino)-acetyl]-piperazin-1-yl}-pyridin-3-yl-acetonitrile
CID 10002537
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid ethyl ester
CID 10003108

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate (CID 10071653) is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate is COC(=O)N(C)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate?
The InChIKey is KCNFJCRMUHVBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3.
What are the key properties of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate?
methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate has a molecular weight of 435.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 10071653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).