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

C23H30N4O2 — CID 137356172

IUPAC4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(C3CCCC3)c12
InChIInChI=1S/C23H30N4O2/c1-28-19-13-17-18(14-20(19)29-12-6-11-27-9-4-5-10-27)26-23-21(17)22(24-15-25-23)16-7-2-3-8-16/h13-16H,2-12H2,1H3,(H,24,25,26)
InChIKeyNYWBSXQVXMCRRB-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.64
Rot. Bonds7

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

4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole (PubChem CID 137356172) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
PubChem CID137356172
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(C3CCCC3)c12
InChIInChI=1S/C23H30N4O2/c1-28-19-13-17-18(14-20(19)29-12-6-11-27-9-4-5-10-27)26-23-21(17)22(24-15-25-23)16-7-2-3-8-16/h13-16H,2-12H2,1H3,(H,24,25,26)
InChIKeyNYWBSXQVXMCRRB-UHFFFAOYSA-N
XLogP4.64
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride
CID 137356805
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
8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-10H-acridin-9-one
CID 130345698
1-cyclopropyl-8-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-5H-pyrido[4,3-b]indole
CID 137356773
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
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
(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine
CID 166723374

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole (CID 137356172) is 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole is COc1cc2c(cc1OCCCN1CCCC1)[nH]c1ncnc(C3CCCC3)c12.
What is the InChIKey of 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
The InChIKey is NYWBSXQVXMCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-28-19-13-17-18(14-20(19)29-12-6-11-27-9-4-5-10-27)26-23-21(17)22(24-15-25-23)16-7-2-3-8-16/h13-16H,2-12H2,1H3,(H,24,25,26).
What are the key properties of 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole?
4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole has a molecular weight of 394.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 137356172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).