[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate

C25H33N3O5 — CID 135155596

IUPAC[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate
SMILESCOc1cc2c3c(c(N[C@@H]4CCOC4)nc2cc1OCCCN1CCCC1)CCC3OC=O
InChIInChI=1S/C25H33N3O5/c1-30-22-13-19-20(14-23(22)32-11-4-10-28-8-2-3-9-28)27-25(26-17-7-12-31-15-17)18-5-6-21(24(18)19)33-16-29/h13-14,16-17,21H,2-12,15H2,1H3,(H,26,27)/t17-,21?/m1/s1
InChIKeyGTQFINHKGPUGKX-OQHSHRKDSA-N
MW455.56 g/mol
LogP3.47
Rot. Bonds10

About [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate

[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate (PubChem CID 135155596) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate.

Molecular Properties

Compound Name[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate
PubChem CID135155596
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate
SMILESCOc1cc2c3c(c(N[C@@H]4CCOC4)nc2cc1OCCCN1CCCC1)CCC3OC=O
InChIInChI=1S/C25H33N3O5/c1-30-22-13-19-20(14-23(22)32-11-4-10-28-8-2-3-9-28)27-25(26-17-7-12-31-15-17)18-5-6-21(24(18)19)33-16-29/h13-14,16-17,21H,2-12,15H2,1H3,(H,26,27)/t17-,21?/m1/s1
InChIKeyGTQFINHKGPUGKX-OQHSHRKDSA-N
XLogP3.47
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-methoxy-N-[(3S)-oxolan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135155651
[8-methoxy-7-(3-piperidin-1-ylpropoxy)-4-(propan-2-ylamino)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate
CID 135155523
6-methoxy-2-N,2-N-dimethyl-4-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 164704339
[9-(ethylamino)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-1-yl] formate
CID 137479061
8-methoxy-N-(3-methylcyclopentyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 162054234
N-ethyl-9-methoxy-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-pyrano[3,4-c]quinolin-5-amine;formic acid
CID 135155495
formic acid;8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
CID 135155727
6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163861205
5-chloro-9-methoxy-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-pyrano[3,4-c]quinoline
CID 135155249
[7-methoxy-9-(pyridin-3-ylmethylamino)-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-1-yl] formate
CID 137478985
N-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl]acetamide
CID 135185225
8-methoxy-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
CID 135155664

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate?
The IUPAC name of [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate (CID 135155596) is [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate.
What is the SMILES notation for [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate?
The canonical SMILES for [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate is COc1cc2c3c(c(N[C@@H]4CCOC4)nc2cc1OCCCN1CCCC1)CCC3OC=O.
What is the InChIKey of [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate?
The InChIKey is GTQFINHKGPUGKX-OQHSHRKDSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-30-22-13-19-20(14-23(22)32-11-4-10-28-8-2-3-9-28)27-25(26-17-7-12-31-15-17)18-5-6-21(24(18)19)33-16-29/h13-14,16-17,21H,2-12,15H2,1H3,(H,26,27)/t17-,21?/m1/s1.
What are the key properties of [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate?
[8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate has a molecular weight of 455.56 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-4-[[(3R)-oxolan-3-yl]amino]-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate is sourced from PubChem (CID 135155596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).