6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine

C28H33ClN2O3 — CID 135155541

IUPAC6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine
SMILESCOc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CC(OCc1ccccc1)CC3
InChIInChI=1S/C28H33ClN2O3/c1-32-26-17-23-22-11-10-21(34-19-20-8-3-2-4-9-20)16-24(22)28(29)30-25(23)18-27(26)33-15-7-14-31-12-5-6-13-31/h2-4,8-9,17-18,21H,5-7,10-16,19H2,1H3
InChIKeyISUNVQWGDBGHQQ-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.84
Rot. Bonds9

About 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine

6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine (PubChem CID 135155541) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine.

Molecular Properties

Compound Name6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine
PubChem CID135155541
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine
SMILESCOc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CC(OCc1ccccc1)CC3
InChIInChI=1S/C28H33ClN2O3/c1-32-26-17-23-22-11-10-21(34-19-20-8-3-2-4-9-20)16-24(22)28(29)30-25(23)18-27(26)33-15-7-14-31-12-5-6-13-31/h2-4,8-9,17-18,21H,5-7,10-16,19H2,1H3
InChIKeyISUNVQWGDBGHQQ-UHFFFAOYSA-N
XLogP5.84
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-9-methoxy-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-pyrano[3,4-c]quinoline
CID 135155249
5-chloro-9-methoxy-3-methyl-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-benzo[c][2,7]naphthyridine
CID 135155512
6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
CID 135155259
4-chloro-8-methoxy-7-(3-piperidin-1-ylpropoxy)-2,3-dihydrocyclopenta[c]quinolin-1-one
CID 140883782
4-(4-fluorocyclohexyl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135185179
4-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-3H-furo[3,4-c]quinolin-1-one
CID 140883775
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
N-ethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185248
10-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridine
CID 137479056
8-methoxy-N-(3-methylcyclopentyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 162054234
8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185023
N-cyclobutyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine
CID 175854650

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine?
The IUPAC name of 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine (CID 135155541) is 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine.
What is the SMILES notation for 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine?
The canonical SMILES for 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine is COc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CC(OCc1ccccc1)CC3.
What is the InChIKey of 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine?
The InChIKey is ISUNVQWGDBGHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-32-26-17-23-22-11-10-21(34-19-20-8-3-2-4-9-20)16-24(22)28(29)30-25(23)18-27(26)33-15-7-14-31-12-5-6-13-31/h2-4,8-9,17-18,21H,5-7,10-16,19H2,1H3.
What are the key properties of 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine?
6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine has a molecular weight of 481.04 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine is sourced from PubChem (CID 135155541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).