benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

C32H41N5O4 — CID 167463597

IUPACbenzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESO=C1CCN(c2ccc(N3CCC(CN4CCC5(CC4)CC(NC(=O)OCc4ccccc4)C5)CC3)cc2)C(=O)N1
InChIInChI=1S/C32H41N5O4/c38-29-12-17-37(30(39)34-29)28-8-6-27(7-9-28)36-15-10-24(11-16-36)22-35-18-13-32(14-19-35)20-26(21-32)33-31(40)41-23-25-4-2-1-3-5-25/h1-9,24,26H,10-23H2,(H,33,40)(H,34,38,39)
InChIKeyLECCWSCHNPJSQK-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.52
Rot. Bonds7

About benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 167463597) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
PubChem CID167463597
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Namebenzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESO=C1CCN(c2ccc(N3CCC(CN4CCC5(CC4)CC(NC(=O)OCc4ccccc4)C5)CC3)cc2)C(=O)N1
InChIInChI=1S/C32H41N5O4/c38-29-12-17-37(30(39)34-29)28-8-6-27(7-9-28)36-15-10-24(11-16-36)22-35-18-13-32(14-19-35)20-26(21-32)33-31(40)41-23-25-4-2-1-3-5-25/h1-9,24,26H,10-23H2,(H,33,40)(H,34,38,39)
InChIKeyLECCWSCHNPJSQK-UHFFFAOYSA-N
XLogP4.52
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[7-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463707
benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463371
benzyl N-[7-[(4-hydroxypiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463483
2-tert-butyl-4-hydroxy-2-[[2-(phenylmethoxycarbonylamino)-7-azaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylic acid
CID 175911996
cyclopentyl N-(7-benzyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 155875097
tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463692
benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 168881771
N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 175912018
benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171485104
benzyl N-[1-(cyclopropylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545085
benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate
CID 178015531
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57124200

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The IUPAC name of benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 167463597) is benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The canonical SMILES for benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is O=C1CCN(c2ccc(N3CCC(CN4CCC5(CC4)CC(NC(=O)OCc4ccccc4)C5)CC3)cc2)C(=O)N1.
What is the InChIKey of benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The InChIKey is LECCWSCHNPJSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c38-29-12-17-37(30(39)34-29)28-8-6-27(7-9-28)36-15-10-24(11-16-36)22-35-18-13-32(14-19-35)20-26(21-32)33-31(40)41-23-25-4-2-1-3-5-25/h1-9,24,26H,10-23H2,(H,33,40)(H,34,38,39).
What are the key properties of benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 167463597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).