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

C21H33Cl2N5O — CID 18995773

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C21H31N5O.2ClH/c27-19(21-14-16-11-17(15-21)13-18(21)12-16)22-5-2-6-25-7-9-26(10-8-25)20-23-3-1-4-24-20;;/h1,3-4,16-18H,2,5-15H2,(H,22,27);2*1H
InChIKeyMNYPORWPLBJRGJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.77
Rot. Bonds6

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

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (PubChem CID 18995773) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
PubChem CID18995773
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C21H31N5O.2ClH/c27-19(21-14-16-11-17(15-21)13-18(21)12-16)22-5-2-6-25-7-9-26(10-8-25)20-23-3-1-4-24-20;;/h1,3-4,16-18H,2,5-15H2,(H,22,27);2*1H
InChIKeyMNYPORWPLBJRGJ-UHFFFAOYSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (CID 18995773) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The InChIKey is MNYPORWPLBJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.2ClH/c27-19(21-14-16-11-17(15-21)13-18(21)12-16)22-5-2-6-25-7-9-26(10-8-25)20-23-3-1-4-24-20;;/h1,3-4,16-18H,2,5-15H2,(H,22,27);2*1H.
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride has a molecular weight of 442.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 18995773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).