3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide

C22H28N4O4 — CID 53028252

IUPAC3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NC4CCC(C)CC4)cnc3c2cc1OC
InChIInChI=1S/C22H28N4O4/c1-13-4-6-14(7-5-13)24-19(27)8-9-26-12-23-20-15-10-17(29-2)18(30-3)11-16(15)25-21(20)22(26)28/h10-14,25H,4-9H2,1-3H3,(H,24,27)
InChIKeyNSVVEMILOHBXHA-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.98
Rot. Bonds6

About 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide

3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide (PubChem CID 53028252) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
PubChem CID53028252
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NC4CCC(C)CC4)cnc3c2cc1OC
InChIInChI=1S/C22H28N4O4/c1-13-4-6-14(7-5-13)24-19(27)8-9-26-12-23-20-15-10-17(29-2)18(30-3)11-16(15)25-21(20)22(26)28/h10-14,25H,4-9H2,1-3H3,(H,24,27)
InChIKeyNSVVEMILOHBXHA-UHFFFAOYSA-N
XLogP2.98
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide (CID 53028252) is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide is COc1cc2[nH]c3c(=O)n(CCC(=O)NC4CCC(C)CC4)cnc3c2cc1OC.
What is the InChIKey of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide?
The InChIKey is NSVVEMILOHBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-4-6-14(7-5-13)24-19(27)8-9-26-12-23-20-15-10-17(29-2)18(30-3)11-16(15)25-21(20)22(26)28/h10-14,25H,4-9H2,1-3H3,(H,24,27).
What are the key properties of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide?
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 53028252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).