(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

C27H41N5O3 — CID 155979209

IUPAC(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
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCN(C)CC4)C[C@H]2C(=O)N3)c1
InChIInChI=1S/C27H41N5O3/c1-29-11-7-21(8-12-29)30(2)22-16-24-26(34)28-27(17-25(33)32(24)19-22)9-13-31(14-10-27)18-20-5-4-6-23(15-20)35-3/h4-6,15,21-22,24H,7-14,16-19H2,1-3H3,(H,28,34)/t22-,24-/m0/s1
InChIKeyHHZNYNNLZDAXPY-UPVQGACJSA-N
MW483.66 g/mol
LogP1.55
Rot. Bonds5

About (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

(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 (PubChem CID 155979209) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155979209
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name(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
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCN(C)CC4)C[C@H]2C(=O)N3)c1
InChIInChI=1S/C27H41N5O3/c1-29-11-7-21(8-12-29)30(2)22-16-24-26(34)28-27(17-25(33)32(24)19-22)9-13-31(14-10-27)18-20-5-4-6-23(15-20)35-3/h4-6,15,21-22,24H,7-14,16-19H2,1-3H3,(H,28,34)/t22-,24-/m0/s1
InChIKeyHHZNYNNLZDAXPY-UPVQGACJSA-N
XLogP1.55
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979156
4-[[(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1,5-dioxospiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 155979146
(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
1'-[(3-methoxyphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134795243
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 165422363
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCN(C)CC4)C[C@H]2C(=O)N3)c1.
What is the InChIKey of (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?
The InChIKey is HHZNYNNLZDAXPY-UPVQGACJSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-29-11-7-21(8-12-29)30(2)22-16-24-26(34)28-27(17-25(33)32(24)19-22)9-13-31(14-10-27)18-20-5-4-6-23(15-20)35-3/h4-6,15,21-22,24H,7-14,16-19H2,1-3H3,(H,28,34)/t22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.66 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155979209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).