(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride

C21H29ClN6O2 — CID 171149432

IUPAC(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
SMILESCl.O=C1NCCCn2cc(nn2)CC2(CCNCC2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C21H28N6O2.ClH/c28-19-18(13-16-5-2-1-3-6-16)24-20(29)21(7-10-22-11-8-21)14-17-15-27(26-25-17)12-4-9-23-19;/h1-3,5-6,15,18,22H,4,7-14H2,(H,23,28)(H,24,29);1H/t18-;/m0./s1
InChIKeyHBRBOIKSHPSSJK-FERBBOLQSA-N
MW432.96 g/mol
LogP0.86
Rot. Bonds2

About (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride

(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride (PubChem CID 171149432) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride.

Molecular Properties

Compound Name(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
PubChem CID171149432
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
SMILESCl.O=C1NCCCn2cc(nn2)CC2(CCNCC2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C21H28N6O2.ClH/c28-19-18(13-16-5-2-1-3-6-16)24-20(29)21(7-10-22-11-8-21)14-17-15-27(26-25-17)12-4-9-23-19;/h1-3,5-6,15,18,22H,4,7-14H2,(H,23,28)(H,24,29);1H/t18-;/m0./s1
InChIKeyHBRBOIKSHPSSJK-FERBBOLQSA-N
XLogP0.86
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-7-benzyl-1'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942428
(7S)-7-benzyl-1'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131907994
(7S)-7-benzyl-1'-[2-(4-methylphenyl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942293
(7S)-1'-[(2S)-2-amino-2-cyclohexylacetyl]-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
CID 171149423
(7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131917838
(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131924221
(7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942049
(7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131910962
(7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131923177
(7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131907315
(7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131910935
(7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942877

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride?
The IUPAC name of (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride (CID 171149432) is (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride.
What is the SMILES notation for (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride?
The canonical SMILES for (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride is Cl.O=C1NCCCn2cc(nn2)CC2(CCNCC2)C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride?
The InChIKey is HBRBOIKSHPSSJK-FERBBOLQSA-N. The full InChI is InChI=1S/C21H28N6O2.ClH/c28-19-18(13-16-5-2-1-3-6-16)24-20(29)21(7-10-22-11-8-21)14-17-15-27(26-25-17)12-4-9-23-19;/h1-3,5-6,15,18,22H,4,7-14H2,(H,23,28)(H,24,29);1H/t18-;/m0./s1.
What are the key properties of (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride?
(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride has a molecular weight of 432.96 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride is sourced from PubChem (CID 171149432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).