(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione

C32H48N6O4 — CID 146116842

IUPAC(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O
InChIInChI=1S/C32H48N6O4/c1-23(2)34-26-10-6-16-33-28(39)22-32(14-20-37(21-15-32)30(41)24-8-4-3-5-9-24)35-29(40)27-11-7-17-38(27)25-12-18-36(19-13-25)31(26)42/h3-5,8-9,23,25-27,34H,6-7,10-22H2,1-2H3,(H,33,39)(H,35,40)/t26-,27-/m0/s1
InChIKeyOQHMHFVFJMOSTO-SVBPBHIXSA-N
MW580.77 g/mol
LogP1.90
Rot. Bonds3

About (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione

(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione (PubChem CID 146116842) has the molecular formula C32H48N6O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione.

Molecular Properties

Compound Name(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
PubChem CID146116842
Molecular FormulaC32H48N6O4
Molecular Weight580.77 g/mol
Exact Mass580.37
IUPAC Name(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O
InChIInChI=1S/C32H48N6O4/c1-23(2)34-26-10-6-16-33-28(39)22-32(14-20-37(21-15-32)30(41)24-8-4-3-5-9-24)35-29(40)27-11-7-17-38(27)25-12-18-36(19-13-25)31(26)42/h3-5,8-9,23,25-27,34H,6-7,10-22H2,1-2H3,(H,33,39)(H,35,40)/t26-,27-/m0/s1
InChIKeyOQHMHFVFJMOSTO-SVBPBHIXSA-N
XLogP1.90
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione with MolForge

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Related Compounds

(6S,16S)-16-[(4,4-difluorocyclohexyl)amino]-1'-(3,3-dimethylbutanoyl)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116847
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
(1S,6S,8S,17R)-1'-benzoyl-6-fluoro-19-propan-2-ylspiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813544
(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813566
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
(16R)-1'-(3,3-dimethylbutanoyl)-15-[(2-hydroxyphenyl)methyl]spiro[2,8,12,15,18-pentazatetracyclo[16.2.2.112,16.02,6]tricosane-9,4'-piperidine]-7,11,17-trione
CID 146116795
(1S,6S,8S,17R)-1'-benzoyl-19-(4,4-difluorocyclohexyl)-6-fluorospiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813543
1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813541
(5S)-5-(cyclopentylamino)-1'-(3,3-dimethylbutanoyl)spiro[3,9,13-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-12,4'-piperidine]-4,10,14-trione
CID 154813804
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
8-benzoyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084283

Frequently Asked Questions

What is the IUPAC name of (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione?
The IUPAC name of (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione (CID 146116842) is (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione.
What is the SMILES notation for (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione?
The canonical SMILES for (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione is CC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O.
What is the InChIKey of (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione?
The InChIKey is OQHMHFVFJMOSTO-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H48N6O4/c1-23(2)34-26-10-6-16-33-28(39)22-32(14-20-37(21-15-32)30(41)24-8-4-3-5-9-24)35-29(40)27-11-7-17-38(27)25-12-18-36(19-13-25)31(26)42/h3-5,8-9,23,25-27,34H,6-7,10-22H2,1-2H3,(H,33,39)(H,35,40)/t26-,27-/m0/s1.
What are the key properties of (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione?
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione has a molecular weight of 580.77 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione is sourced from PubChem (CID 146116842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).