[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C26H29ClN6O2 — CID 129303841

IUPAC[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CNCC1CC1
InChIInChI=1S/C26H29ClN6O2/c1-15-5-9-21(16(2)30-15)26(34,23-14-29-32-33(23)3)18-8-10-22-19(11-18)24(27)20(25(31-22)35-4)13-28-12-17-6-7-17/h5,8-11,14,17,28,34H,6-7,12-13H2,1-4H3
InChIKeyFRBKBRLDXFYBAU-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.82
Rot. Bonds8

About [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 129303841) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID129303841
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CNCC1CC1
InChIInChI=1S/C26H29ClN6O2/c1-15-5-9-21(16(2)30-15)26(34,23-14-29-32-33(23)3)18-8-10-22-19(11-18)24(27)20(25(31-22)35-4)13-28-12-17-6-7-17/h5,8-11,14,17,28,34H,6-7,12-13H2,1-4H3
InChIKeyFRBKBRLDXFYBAU-UHFFFAOYSA-N
XLogP3.82
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031205
(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805806
(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805797
[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031262
[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031218
[4-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118022071
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031220
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
CID 118006095
[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035421
[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035468
(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805839
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006659

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 129303841) is [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CNCC1CC1.
What is the InChIKey of [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is FRBKBRLDXFYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-15-5-9-21(16(2)30-15)26(34,23-14-29-32-33(23)3)18-8-10-22-19(11-18)24(27)20(25(31-22)35-4)13-28-12-17-6-7-17/h5,8-11,14,17,28,34H,6-7,12-13H2,1-4H3.
What are the key properties of [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 493.01 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 129303841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).