(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

C29H42ClN7O3 — CID 171149423

IUPAC(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
SMILESCl.N[C@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O)C1CCCCC1
InChIInChI=1S/C29H41N7O3.ClH/c30-25(22-10-5-2-6-11-22)27(38)35-16-12-29(13-17-35)19-23-20-36(34-33-23)15-7-14-31-26(37)24(32-28(29)39)18-21-8-3-1-4-9-21;/h1,3-4,8-9,20,22,24-25H,2,5-7,10-19,30H2,(H,31,37)(H,32,39);1H/t24-,25-;/m0./s1
InChIKeyBHGIUTCABSAZFL-DKIIUIKKSA-N
MW572.15 g/mol
LogP2.01
Rot. Bonds4

About (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

(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 (PubChem CID 171149423) has the molecular formula C29H42ClN7O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171149423
Molecular FormulaC29H42ClN7O3
Molecular Weight572.15 g/mol
Exact Mass571.30
IUPAC Name(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
SMILESCl.N[C@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O)C1CCCCC1
InChIInChI=1S/C29H41N7O3.ClH/c30-25(22-10-5-2-6-11-22)27(38)35-16-12-29(13-17-35)19-23-20-36(34-33-23)15-7-14-31-26(37)24(32-28(29)39)18-21-8-3-1-4-9-21;/h1,3-4,8-9,20,22,24-25H,2,5-7,10-19,30H2,(H,31,37)(H,32,39);1H/t24-,25-;/m0./s1
InChIKeyBHGIUTCABSAZFL-DKIIUIKKSA-N
XLogP2.01
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.15
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
CID 171149432
(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)-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-(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
(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'-[(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-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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.N[C@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is BHGIUTCABSAZFL-DKIIUIKKSA-N. The full InChI is InChI=1S/C29H41N7O3.ClH/c30-25(22-10-5-2-6-11-22)27(38)35-16-12-29(13-17-35)19-23-20-36(34-33-23)15-7-14-31-26(37)24(32-28(29)39)18-21-8-3-1-4-9-21;/h1,3-4,8-9,20,22,24-25H,2,5-7,10-19,30H2,(H,31,37)(H,32,39);1H/t24-,25-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 572.15 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171149423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).