(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C25H32N4O3 — CID 130452011

IUPAC(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCc1cccc(C2(Cc3nc(=O)c(N=O)c4n3C[C@H](C(C)C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C25H32N4O3/c1-5-17-9-8-10-18(13-17)25(11-6-7-12-25)14-20-26-23(30)21(27-32)22-24(31)28(4)19(16(2)3)15-29(20)22/h8-10,13,16,19H,5-7,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyLUNHSEMZURYZQU-LJQANCHMSA-N
MW436.56 g/mol
LogP4.37
Rot. Bonds6

About (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130452011) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID130452011
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCc1cccc(C2(Cc3nc(=O)c(N=O)c4n3C[C@H](C(C)C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C25H32N4O3/c1-5-17-9-8-10-18(13-17)25(11-6-7-12-25)14-20-26-23(30)21(27-32)22-24(31)28(4)19(16(2)3)15-29(20)22/h8-10,13,16,19H,5-7,11-12,14-15H2,1-4H3/t19-/m1/s1
InChIKeyLUNHSEMZURYZQU-LJQANCHMSA-N
XLogP4.37
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130452011) is (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCc1cccc(C2(Cc3nc(=O)c(N=O)c4n3C[C@H](C(C)C)N(C)C4=O)CCCC2)c1.
What is the InChIKey of (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is LUNHSEMZURYZQU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-17-9-8-10-18(13-17)25(11-6-7-12-25)14-20-26-23(30)21(27-32)22-24(31)28(4)19(16(2)3)15-29(20)22/h8-10,13,16,19H,5-7,11-12,14-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 436.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130452011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).