2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione

C27H29N3O3 — CID 2034435

IUPAC2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-29-22-11-7-6-10-21(22)24(31)23-26(29)28-25(19-8-4-3-5-9-19)30(27(23)32)17-16-18-12-14-20(33-2)15-13-18/h6-7,10-15,19H,3-5,8-9,16-17H2,1-2H3
InChIKeyOSHSWQFVEZUGDQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.55
Rot. Bonds5

About 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione

2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 2034435) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID2034435
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-29-22-11-7-6-10-21(22)24(31)23-26(29)28-25(19-8-4-3-5-9-19)30(27(23)32)17-16-18-12-14-20(33-2)15-13-18/h6-7,10-15,19H,3-5,8-9,16-17H2,1-2H3
InChIKeyOSHSWQFVEZUGDQ-UHFFFAOYSA-N
XLogP4.55
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 2034435) is 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1.
What is the InChIKey of 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is OSHSWQFVEZUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29-22-11-7-6-10-21(22)24(31)23-26(29)28-25(19-8-4-3-5-9-19)30(27(23)32)17-16-18-12-14-20(33-2)15-13-18/h6-7,10-15,19H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 443.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 2034435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).