7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole

C16H18N4O2 — CID 942038

IUPAC7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC
InChIInChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3
InChIKeyLCVOHWPPJDCAKV-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.73
Rot. Bonds3

About 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole

7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole (PubChem CID 942038) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
PubChem CID942038
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC
InChIInChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3
InChIKeyLCVOHWPPJDCAKV-UHFFFAOYSA-N
XLogP2.73
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
CID 70992721
7,8-dimethoxy-4-(2-phenyl-4,5-dihydroimidazol-1-yl)-5H-pyrimido[5,4-b]indole
CID 4293062
4-(azepan-1-yl)-6,7,8-trimethoxyquinazoline
CID 110433392
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
6,7-dimethoxy-2-methyl-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole
CID 14293792
8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 3846847
7-fluoro-6-methoxy-4-pyrrolidin-1-ylquinazoline
CID 133475447
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole (CID 942038) is 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole is COc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The InChIKey is LCVOHWPPJDCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3.
What are the key properties of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole has a molecular weight of 298.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 942038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).