N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide

C24H31N5O2 — CID 55455916

IUPACN-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESN#Cc1cccnc1N1CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H31N5O2/c25-16-20-2-1-4-26-22(20)29-8-6-28(7-9-29)21(30)3-5-27-23(31)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4,17-19H,3,5-15H2,(H,27,31)
InChIKeyAPWPADBHUCBZLH-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.32
Rot. Bonds5

About N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 55455916) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID55455916
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESN#Cc1cccnc1N1CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H31N5O2/c25-16-20-2-1-4-26-22(20)29-8-6-28(7-9-29)21(30)3-5-27-23(31)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4,17-19H,3,5-15H2,(H,27,31)
InChIKeyAPWPADBHUCBZLH-UHFFFAOYSA-N
XLogP2.32
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide (CID 55455916) is N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide is N#Cc1cccnc1N1CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is APWPADBHUCBZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c25-16-20-2-1-4-26-22(20)29-8-6-28(7-9-29)21(30)3-5-27-23(31)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-2,4,17-19H,3,5-15H2,(H,27,31).
What are the key properties of N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 55455916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).