(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

C23H35Cl2N3O2 — CID 45262364

IUPAC(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCNC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl
InChIInChI=1S/C23H33N3O2.2ClH/c1-28-21-5-3-2-4-20(21)26-10-8-25(9-11-26)7-6-24-22(27)23-15-17-12-18(16-23)14-19(23)13-17;;/h2-5,17-19H,6-16H2,1H3,(H,24,27);2*1H/t17-,18?,19?,23?;;/m0../s1
InChIKeyMLEWMUPZZKFMHT-KVVUVKGXSA-N
MW456.46 g/mol
LogP3.60
Rot. Bonds6

About (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride

(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (PubChem CID 45262364) has the molecular formula C23H35Cl2N3O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
PubChem CID45262364
Molecular FormulaC23H35Cl2N3O2
Molecular Weight456.46 g/mol
Exact Mass455.21
IUPAC Name(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCNC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl
InChIInChI=1S/C23H33N3O2.2ClH/c1-28-21-5-3-2-4-20(21)26-10-8-25(9-11-26)7-6-24-22(27)23-15-17-12-18(16-23)14-19(23)13-17;;/h2-5,17-19H,6-16H2,1H3,(H,24,27);2*1H/t17-,18?,19?,23?;;/m0../s1
InChIKeyMLEWMUPZZKFMHT-KVVUVKGXSA-N
XLogP3.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The IUPAC name of (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride (CID 45262364) is (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride.
What is the SMILES notation for (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The canonical SMILES for (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is COc1ccccc1N1CCN(CCNC(=O)C23CC4CC2C[C@H](C4)C3)CC1.Cl.Cl.
What is the InChIKey of (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
The InChIKey is MLEWMUPZZKFMHT-KVVUVKGXSA-N. The full InChI is InChI=1S/C23H33N3O2.2ClH/c1-28-21-5-3-2-4-20(21)26-10-8-25(9-11-26)7-6-24-22(27)23-15-17-12-18(16-23)14-19(23)13-17;;/h2-5,17-19H,6-16H2,1H3,(H,24,27);2*1H/t17-,18?,19?,23?;;/m0../s1.
What are the key properties of (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride?
(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride has a molecular weight of 456.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 45262364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).