[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone

[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (PubChem CID 161063748) has the molecular formula C96H96Cl8F2N16O9S and a molecular weight of 1971.61 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name	[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
PubChem CID	161063748
Molecular Formula	C96H96Cl8F2N16O9S
Molecular Weight	1971.61 g/mol
Exact Mass	1966.47
IUPAC Name	[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILES	CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1.Cc1ccc(C(O)(c2ccc3nc(N4CCC4)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cc1nc(C)c(C(O)(c2ccc3nc(Cl)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)s1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(OCC(C)(F)F)c(Cl)c2c1
InChI	InChI=1S/C26H28Cl2N2O3.C26H29ClN6O2.C23H18Cl3F2N3O2.C21H21Cl2N5O2S/c1-16(2)33-24-23(27)21-15-20(9-10-22(21)29-25(24)28)26(32,18-7-5-4-6-8-18)19-11-13-30(14-12-19)17(3)31;1-15(2)35-24-23(27)19-13-18(8-10-21(19)30-25(24)33-11-6-12-33)26(34,22-14-28-31-32(22)5)20-9-7-16(3)29-17(20)4;1-22(27,28)11-33-20-19(25)16-9-14(5-8-17(16)30-21(20)26)23(32,18-10-29-12-31(18)2)13-3-6-15(24)7-4-13;1-10(2)30-18-17(22)14-8-13(6-7-15(14)26-20(18)23)21(29,16-9-24-27-28(16)5)19-11(3)25-12(4)31-19/h4-10,15-16,19,32H,11-14H2,1-3H3;7-10,13-15,34H,6,11-12H2,1-5H3;3-10,12,32H,11H2,1-2H3;6-10,29H,1-5H3
InChIKey	UDSVXGXADFVDEH-UHFFFAOYSA-N
XLogP	21.19
TPSA	297.97 Å²
H-Bond Donors	4
H-Bond Acceptors	25
Rotatable Bonds	22
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.61
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (CID 161063748) is [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1.Cc1ccc(C(O)(c2ccc3nc(N4CCC4)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cc1nc(C)c(C(O)(c2ccc3nc(Cl)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)s1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(OCC(C)(F)F)c(Cl)c2c1.

What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The InChIKey is UDSVXGXADFVDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3.C26H29ClN6O2.C23H18Cl3F2N3O2.C21H21Cl2N5O2S/c1-16(2)33-24-23(27)21-15-20(9-10-22(21)29-25(24)28)26(32,18-7-5-4-6-8-18)19-11-13-30(14-12-19)17(3)31;1-15(2)35-24-23(27)19-13-18(8-10-21(19)30-25(24)33-11-6-12-33)26(34,22-14-28-31-32(22)5)20-9-7-16(3)29-17(20)4;1-22(27,28)11-33-20-19(25)16-9-14(5-8-17(16)30-21(20)26)23(32,18-10-29-12-31(18)2)13-3-6-15(24)7-4-13;1-10(2)30-18-17(22)14-8-13(6-7-15(14)26-20(18)23)21(29,16-9-24-27-28(16)5)19-11(3)25-12(4)31-19/h4-10,15-16,19,32H,11-14H2,1-3H3;7-10,13-15,34H,6,11-12H2,1-5H3;3-10,12,32H,11H2,1-2H3;6-10,29H,1-5H3.

What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

Where does this data come from?

All data for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;(4-chlorophenyl)-[2,4-dichloro-3-(2,2-difluoropropoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 161063748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).