N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

C20H31Cl2N5O — CID 18995777

IUPACN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C20H29N5O.2ClH/c26-18(20-13-15-10-16(14-20)12-17(20)11-15)21-4-5-24-6-8-25(9-7-24)19-22-2-1-3-23-19;;/h1-3,15-17H,4-14H2,(H,21,26);2*1H
InChIKeyDVIHECCRPJXOON-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.38
Rot. Bonds5

About N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (PubChem CID 18995777) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
PubChem CID18995777
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C20H29N5O.2ClH/c26-18(20-13-15-10-16(14-20)12-17(20)11-15)21-4-5-24-6-8-25(9-7-24)19-22-2-1-3-23-19;;/h1-3,15-17H,4-14H2,(H,21,26);2*1H
InChIKeyDVIHECCRPJXOON-UHFFFAOYSA-N
XLogP2.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (CID 18995777) is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2.
What is the InChIKey of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The InChIKey is DVIHECCRPJXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/c26-18(20-13-15-10-16(14-20)12-17(20)11-15)21-4-5-24-6-8-25(9-7-24)19-22-2-1-3-23-19;;/h1-3,15-17H,4-14H2,(H,21,26);2*1H.
What are the key properties of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 18995777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).