1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C27H39N5O3 — CID 171484884

IUPAC1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCNCC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C27H39N5O3/c1-20-2-3-22(18-23(20)32-13-6-24(33)29-26(32)35)25(34)31-14-9-27(10-15-31)7-4-21(5-8-27)19-30-16-11-28-12-17-30/h2-3,18,21,28H,4-17,19H2,1H3,(H,29,33,35)
InChIKeyGZNSPECEPWFQOP-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.76
Rot. Bonds4

About 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171484884) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID171484884
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCNCC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C27H39N5O3/c1-20-2-3-22(18-23(20)32-13-6-24(33)29-26(32)35)25(34)31-14-9-27(10-15-31)7-4-21(5-8-27)19-30-16-11-28-12-17-30/h2-3,18,21,28H,4-17,19H2,1H3,(H,29,33,35)
InChIKeyGZNSPECEPWFQOP-UHFFFAOYSA-N
XLogP2.76
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 166066223
1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
CID 174206811
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269
1-[2-methyl-5-[4-(4-propan-2-yloxycyclohexyl)oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 165372779
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 176911965
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171484980
1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171485379
N-[2-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
CID 170051304
4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
CID 162721674

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171484884) is 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCNCC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is GZNSPECEPWFQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-20-2-3-22(18-23(20)32-13-6-24(33)29-26(32)35)25(34)31-14-9-27(10-15-31)7-4-21(5-8-27)19-30-16-11-28-12-17-30/h2-3,18,21,28H,4-17,19H2,1H3,(H,29,33,35).
What are the key properties of 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 481.64 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171484884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).