(8S)-1'-[(3-methoxyphenyl)methyl]-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

C25H32N6O6 — CID 154804753

IUPAC(8S)-1'-[(3-methoxyphenyl)methyl]-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
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)N[C@H](C(N)=O)CC(=O)NCc2onc(C)c2C(=O)N3)c1
InChIInChI=1S/C25H32N6O6/c1-15-22-19(37-30-15)13-27-20(32)11-18(23(26)34)28-21(33)12-25(29-24(22)35)6-8-31(9-7-25)14-16-4-3-5-17(10-16)36-2/h3-5,10,18H,6-9,11-14H2,1-2H3,(H2,26,34)(H,27,32)(H,28,33)(H,29,35)/t18-/m0/s1
InChIKeyKTEKTBZZYDXNAQ-SFHVURJKSA-N
MW512.57 g/mol
LogP0.14
Rot. Bonds4

About (8S)-1'-[(3-methoxyphenyl)methyl]-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

(8S)-1'-[(3-methoxyphenyl)methyl]-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 (PubChem CID 154804753) has the molecular formula C25H32N6O6 and a molecular weight of 512.57 g/mol. Its IUPAC name is (8S)-1'-[(3-methoxyphenyl)methyl]-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.

Molecular Properties

Compound Name(8S)-1'-[(3-methoxyphenyl)methyl]-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
PubChem CID154804753
Molecular FormulaC25H32N6O6
Molecular Weight512.57 g/mol
Exact Mass512.24
IUPAC Name(8S)-1'-[(3-methoxyphenyl)methyl]-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
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)N[C@H](C(N)=O)CC(=O)NCc2onc(C)c2C(=O)N3)c1
InChIInChI=1S/C25H32N6O6/c1-15-22-19(37-30-15)13-27-20(32)11-18(23(26)34)28-21(33)12-25(29-24(22)35)6-8-31(9-7-25)14-16-4-3-5-17(10-16)36-2/h3-5,10,18H,6-9,11-14H2,1-2H3,(H2,26,34)(H,27,32)(H,28,33)(H,29,35)/t18-/m0/s1
InChIKeyKTEKTBZZYDXNAQ-SFHVURJKSA-N
XLogP0.14
TPSA168.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (8S)-1'-[(3-methoxyphenyl)methyl]-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 with MolForge

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Related Compounds

(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813533
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
(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
(8S,9aS)-1'-[(3-methoxyphenyl)methyl]-8-[methyl-(1-methylpiperidin-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979209
1'-[(3-methoxyphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134795243
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 75462107
1-hydroxy-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143341314
2-[(3R)-1'-[(3-methoxyphenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 95712349

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-[(3-methoxyphenyl)methyl]-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?
The IUPAC name of (8S)-1'-[(3-methoxyphenyl)methyl]-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 154804753) is (8S)-1'-[(3-methoxyphenyl)methyl]-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.
What is the SMILES notation for (8S)-1'-[(3-methoxyphenyl)methyl]-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?
The canonical SMILES for (8S)-1'-[(3-methoxyphenyl)methyl]-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 is COc1cccc(CN2CCC3(CC2)CC(=O)N[C@H](C(N)=O)CC(=O)NCc2onc(C)c2C(=O)N3)c1.
What is the InChIKey of (8S)-1'-[(3-methoxyphenyl)methyl]-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?
The InChIKey is KTEKTBZZYDXNAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N6O6/c1-15-22-19(37-30-15)13-27-20(32)11-18(23(26)34)28-21(33)12-25(29-24(22)35)6-8-31(9-7-25)14-16-4-3-5-17(10-16)36-2/h3-5,10,18H,6-9,11-14H2,1-2H3,(H2,26,34)(H,27,32)(H,28,33)(H,29,35)/t18-/m0/s1.
What are the key properties of (8S)-1'-[(3-methoxyphenyl)methyl]-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?
(8S)-1'-[(3-methoxyphenyl)methyl]-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 has a molecular weight of 512.57 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1'-[(3-methoxyphenyl)methyl]-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 is sourced from PubChem (CID 154804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).