1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol

C25H29N3O3 — CID 154704669

IUPAC1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O
InChIInChI=1S/C25H29N3O3/c26-14-23-18-9-10-21(29)25(30)19(18)13-22(31-23)16-5-3-6-17(12-16)27-24-11-8-15-4-1-2-7-20(15)28-24/h1-2,4,7-11,16-17,22-23,29-30H,3,5-6,12-14,26H2,(H,27,28)
InChIKeyRXALDTSEECEODC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.26
Rot. Bonds4

About 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol

1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 154704669) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID154704669
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O
InChIInChI=1S/C25H29N3O3/c26-14-23-18-9-10-21(29)25(30)19(18)13-22(31-23)16-5-3-6-17(12-16)27-24-11-8-15-4-1-2-7-20(15)28-24/h1-2,4,7-11,16-17,22-23,29-30H,3,5-6,12-14,26H2,(H,27,28)
InChIKeyRXALDTSEECEODC-UHFFFAOYSA-N
XLogP4.26
TPSA100.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 14809028
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 167565257
trans-(1R,2R)-2-(quinolin-2-ylamino)cyclopentan-1-ol
CID 99857876
2-(cyclopentylamino)quinolin-5-ol
CID 137253118
1-N-methyl-4-N-quinolin-2-ylcyclohexane-1,4-diamine
CID 23026816
N-(2-phenyloxan-4-yl)quinolin-2-amine
CID 133474130
N-(1,2,3,4-tetrahydronaphthalen-2-yl)quinolin-2-amine
CID 60631928
3-hydroxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide
CID 23027475
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
N-(3,3,5,5-tetramethylcyclohexyl)quinolin-2-amine
CID 103967142
N-(1-ethylpiperidin-4-yl)quinolin-2-amine
CID 60666937
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
CID 58646315

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol (CID 154704669) is 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol is NCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O.
What is the InChIKey of 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is RXALDTSEECEODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c26-14-23-18-9-10-21(29)25(30)19(18)13-22(31-23)16-5-3-6-17(12-16)27-24-11-8-15-4-1-2-7-20(15)28-24/h1-2,4,7-11,16-17,22-23,29-30H,3,5-6,12-14,26H2,(H,27,28).
What are the key properties of 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol?
1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 419.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 154704669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).