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

C35H45N5O5 — CID 171485104

IUPACbenzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C35H45N5O5/c1-26-7-8-29(23-30(26)40-16-11-31(41)36-33(40)43)32(42)38-17-14-35(15-18-38)12-9-27(10-13-35)24-37-19-21-39(22-20-37)34(44)45-25-28-5-3-2-4-6-28/h2-8,23,27H,9-22,24-25H2,1H3,(H,36,41,43)
InChIKeyVKJWTZGRHYVRMK-UHFFFAOYSA-N
MW615.78 g/mol
LogP4.81
Rot. Bonds6

About 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

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 (PubChem CID 171485104) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
PubChem CID171485104
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Namebenzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C35H45N5O5/c1-26-7-8-29(23-30(26)40-16-11-31(41)36-33(40)43)32(42)38-17-14-35(15-18-38)12-9-27(10-13-35)24-37-19-21-39(22-20-37)34(44)45-25-28-5-3-2-4-6-28/h2-8,23,27H,9-22,24-25H2,1H3,(H,36,41,43)
InChIKeyVKJWTZGRHYVRMK-UHFFFAOYSA-N
XLogP4.81
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171521518
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
benzyl N-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]-N-methylcarbamate
CID 167439984
1-[2-methyl-5-[4-(4-propan-2-yloxycyclohexyl)oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 165372779
1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 171485459
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171484980
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 176911965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 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?
The InChIKey is VKJWTZGRHYVRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-26-7-8-29(23-30(26)40-16-11-31(41)36-33(40)43)32(42)38-17-14-35(15-18-38)12-9-27(10-13-35)24-37-19-21-39(22-20-37)34(44)45-25-28-5-3-2-4-6-28/h2-8,23,27H,9-22,24-25H2,1H3,(H,36,41,43).
What are the key properties of 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?
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 has a molecular weight of 615.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).