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

C26H26ClN3O3 — CID 85090330

IUPAC3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C26H26ClN3O3/c1-29-20-11-7-6-10-18(20)24(31)23-25(29)28-22(14-16-8-4-3-5-9-16)30(26(23)32)17-12-13-21(33-2)19(27)15-17/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3
InChIKeyVSICHSMKPKKHQA-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.02
Rot. Bonds4

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

3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090330) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090330
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C26H26ClN3O3/c1-29-20-11-7-6-10-18(20)24(31)23-25(29)28-22(14-16-8-4-3-5-9-16)30(26(23)32)17-12-13-21(33-2)19(27)15-17/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3
InChIKeyVSICHSMKPKKHQA-UHFFFAOYSA-N
XLogP5.02
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.02
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 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 85090330) is 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is VSICHSMKPKKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-29-20-11-7-6-10-18(20)24(31)23-25(29)28-22(14-16-8-4-3-5-9-16)30(26(23)32)17-12-13-21(33-2)19(27)15-17/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 463.97 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-(cyclohexylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).