4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole

C21H27N5O2 — CID 137356284

IUPAC4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(N3CCC3)c12
InChIInChI=1S/C21H27N5O2/c1-27-17-12-15-16(13-18(17)28-11-5-8-25-6-2-3-7-25)24-20-19(15)21(23-14-22-20)26-9-4-10-26/h12-14H,2-11H2,1H3,(H,22,23,24)
InChIKeySJAGQFPOMUUJTB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.19
Rot. Bonds7

About 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole

4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole (PubChem CID 137356284) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
PubChem CID137356284
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(N3CCC3)c12
InChIInChI=1S/C21H27N5O2/c1-27-17-12-15-16(13-18(17)28-11-5-8-25-6-2-3-7-25)24-20-19(15)21(23-14-22-20)26-9-4-10-26/h12-14H,2-11H2,1H3,(H,22,23,24)
InChIKeySJAGQFPOMUUJTB-UHFFFAOYSA-N
XLogP3.19
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356172
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrimido[5,4-b]indole
CID 137356427
1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 166723373
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
6,7-dimethoxy-2-methyl-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole
CID 14293792
6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2-(trifluoromethyl)-1H-quinolin-4-one
CID 118607473
8-methoxy-N-[(2S)-1-methoxypropan-2-yl]-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356287
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole (CID 137356284) is 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole is COc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(N3CCC3)c12.
What is the InChIKey of 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The InChIKey is SJAGQFPOMUUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-27-17-12-15-16(13-18(17)28-11-5-8-25-6-2-3-7-25)24-20-19(15)21(23-14-22-20)26-9-4-10-26/h12-14H,2-11H2,1H3,(H,22,23,24).
What are the key properties of 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole has a molecular weight of 381.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 137356284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).