(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione

C26H37N5O4 — CID 154813566

IUPAC(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
SMILESCN1CC(=O)NC2(CCN(C(=O)c3ccccc3)CC2)CC(=O)NCC[C@H]2CNCC[C@H]2CC1=O
InChIInChI=1S/C26H37N5O4/c1-30-18-23(33)29-26(9-13-31(14-10-26)25(35)19-5-3-2-4-6-19)16-22(32)28-12-8-21-17-27-11-7-20(21)15-24(30)34/h2-6,20-21,27H,7-18H2,1H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyMINYXCVKEHTSIC-SFTDATJTSA-N
MW483.61 g/mol
LogP0.76
Rot. Bonds1

About (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione

(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione (PubChem CID 154813566) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione.

Molecular Properties

Compound Name(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
PubChem CID154813566
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
SMILESCN1CC(=O)NC2(CCN(C(=O)c3ccccc3)CC2)CC(=O)NCC[C@H]2CNCC[C@H]2CC1=O
InChIInChI=1S/C26H37N5O4/c1-30-18-23(33)29-26(9-13-31(14-10-26)25(35)19-5-3-2-4-6-19)16-22(32)28-12-8-21-17-27-11-7-20(21)15-24(30)34/h2-6,20-21,27H,7-18H2,1H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyMINYXCVKEHTSIC-SFTDATJTSA-N
XLogP0.76
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,14R)-1'-(4-fluorobenzoyl)-4-methyl-16-propan-2-ylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813571
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(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
(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-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
(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
(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
(4S)-8-benzoyl-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97470012
(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione
CID 146116590
(8S)-1'-benzoyl-16-methyl-2,6,10-trioxospiro[14-oxa-3,7,11,15-tetrazabicyclo[11.3.0]hexadeca-1(13),15-diene-4,4'-piperidine]-8-carboxamide
CID 154813308
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
1-phenyl-8-[4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 3510475

Frequently Asked Questions

What is the IUPAC name of (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione?
The IUPAC name of (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione (CID 154813566) is (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione.
What is the SMILES notation for (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione?
The canonical SMILES for (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione is CN1CC(=O)NC2(CCN(C(=O)c3ccccc3)CC2)CC(=O)NCC[C@H]2CNCC[C@H]2CC1=O.
What is the InChIKey of (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione?
The InChIKey is MINYXCVKEHTSIC-SFTDATJTSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-30-18-23(33)29-26(9-13-31(14-10-26)25(35)19-5-3-2-4-6-19)16-22(32)28-12-8-21-17-27-11-7-20(21)15-24(30)34/h2-6,20-21,27H,7-18H2,1H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1.
What are the key properties of (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione?
(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione has a molecular weight of 483.61 g/mol, XLogP of 0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione is sourced from PubChem (CID 154813566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).