6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C30H33N3O4 — CID 90271929

IUPAC6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCC(C)N1CCn2c(C(c3ccccc3)C3CCC(=O)CC3)nc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C30H33N3O4/c1-20(2)32-17-18-33-26(30(32)36)27(37-19-21-9-5-3-6-10-21)29(35)31-28(33)25(22-11-7-4-8-12-22)23-13-15-24(34)16-14-23/h3-12,20,23,25H,13-19H2,1-2H3
InChIKeyDVXAGYJAOYYCJX-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.58
Rot. Bonds7

About 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90271929) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90271929
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCC(C)N1CCn2c(C(c3ccccc3)C3CCC(=O)CC3)nc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C30H33N3O4/c1-20(2)32-17-18-33-26(30(32)36)27(37-19-21-9-5-3-6-10-21)29(35)31-28(33)25(22-11-7-4-8-12-22)23-13-15-24(34)16-14-23/h3-12,20,23,25H,13-19H2,1-2H3
InChIKeyDVXAGYJAOYYCJX-UHFFFAOYSA-N
XLogP4.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90271929) is 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CC(C)N1CCn2c(C(c3ccccc3)C3CCC(=O)CC3)nc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is DVXAGYJAOYYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-20(2)32-17-18-33-26(30(32)36)27(37-19-21-9-5-3-6-10-21)29(35)31-28(33)25(22-11-7-4-8-12-22)23-13-15-24(34)16-14-23/h3-12,20,23,25H,13-19H2,1-2H3.
What are the key properties of 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 499.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxocyclohexyl)-phenylmethyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90271929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).