(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol

C27H25Cl2N3O2 — CID 87450687

IUPAC(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@](O)(NCc1ccc(-c2ccc(Cl)cc2)nc1)C3
InChIInChI=1S/C27H25Cl2N3O2/c1-16-10-25(29)32-23-11-19-13-27(33,26(2,3)34-24(19)12-21(16)23)31-15-17-4-9-22(30-14-17)18-5-7-20(28)8-6-18/h4-12,14,31,33H,13,15H2,1-3H3/t27-/m1/s1
InChIKeyJQDRWTWAYLWMNX-HHHXNRCGSA-N
MW494.42 g/mol
LogP6.10
Rot. Bonds4

About (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol

(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol (PubChem CID 87450687) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol
PubChem CID87450687
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC Name(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@](O)(NCc1ccc(-c2ccc(Cl)cc2)nc1)C3
InChIInChI=1S/C27H25Cl2N3O2/c1-16-10-25(29)32-23-11-19-13-27(33,26(2,3)34-24(19)12-21(16)23)31-15-17-4-9-22(30-14-17)18-5-7-20(28)8-6-18/h4-12,14,31,33H,13,15H2,1-3H3/t27-/m1/s1
InChIKeyJQDRWTWAYLWMNX-HHHXNRCGSA-N
XLogP6.10
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol (CID 87450687) is (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@](O)(NCc1ccc(-c2ccc(Cl)cc2)nc1)C3.
What is the InChIKey of (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol?
The InChIKey is JQDRWTWAYLWMNX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c1-16-10-25(29)32-23-11-19-13-27(33,26(2,3)34-24(19)12-21(16)23)31-15-17-4-9-22(30-14-17)18-5-7-20(28)8-6-18/h4-12,14,31,33H,13,15H2,1-3H3/t27-/m1/s1.
What are the key properties of (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol?
(3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol has a molecular weight of 494.42 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-[[6-(4-chlorophenyl)-3-pyridinyl]methylamino]-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 87450687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).