4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol

C31H29FN2O3 — CID 22633137

IUPAC4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol
SMILESCOc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2cc(F)ccc2OC)cc1O
InChIInChI=1S/C31H29FN2O3/c1-36-28-10-8-19(32)13-22(28)21-14-27(35)29(37-2)15-23(21)31-25-12-18-5-3-4-6-20(18)30(25)24-11-17(16-33)7-9-26(24)34-31/h3-11,13-15,25,30-31,34-35H,12,16,33H2,1-2H3
InChIKeyHFWXQPINDHAURZ-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.15
Rot. Bonds5

About 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol

4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol (PubChem CID 22633137) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol
PubChem CID22633137
Molecular FormulaC31H29FN2O3
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC Name4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol
SMILESCOc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2cc(F)ccc2OC)cc1O
InChIInChI=1S/C31H29FN2O3/c1-36-28-10-8-19(32)13-22(28)21-14-27(35)29(37-2)15-23(21)31-25-12-18-5-3-4-6-20(18)30(25)24-11-17(16-33)7-9-26(24)34-31/h3-11,13-15,25,30-31,34-35H,12,16,33H2,1-2H3
InChIKeyHFWXQPINDHAURZ-UHFFFAOYSA-N
XLogP6.15
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol with MolForge

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Related Compounds

(6R,6aR,11bR)-6-(4-hydroxy-3-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 9821506
(1S,13R)-19-methoxy-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388422
(1S,13R)-24-ethyl-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388423
(1S,13R)-24-(cyclopropylmethyl)-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388424
(1R,13S)-19-methoxy-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaene-13,20-diol
CID 44401003
(1R,13S)-24-ethyl-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaene-13,20-diol
CID 44401024
(1R,13S)-24-(cyclopropylmethyl)-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaene-13,20-diol
CID 44401195
(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713661
4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
CID 78225931
3,15-Dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-16-ol
CID 85769694
(6aR)-10-(dibenzylamino)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 129360525
4,15,16-Trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol
CID 56975219

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol?
The IUPAC name of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol (CID 22633137) is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol.
What is the SMILES notation for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol?
The canonical SMILES for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol is COc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2cc(F)ccc2OC)cc1O.
What is the InChIKey of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol?
The InChIKey is HFWXQPINDHAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-36-28-10-8-19(32)13-22(28)21-14-27(35)29(37-2)15-23(21)31-25-12-18-5-3-4-6-20(18)30(25)24-11-17(16-33)7-9-26(24)34-31/h3-11,13-15,25,30-31,34-35H,12,16,33H2,1-2H3.
What are the key properties of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol?
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol has a molecular weight of 496.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol is sourced from PubChem (CID 22633137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).