1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol

C29H31BrN2O2 — CID 142854962

IUPAC1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
SMILESCOc1nc2c(cc1C(c1ccccc1)C(O)(CCN(C)C)c1ccccc1)C=CC(Br)C=C2
InChIInChI=1S/C29H31BrN2O2/c1-32(2)19-18-29(33,23-12-8-5-9-13-23)27(21-10-6-4-7-11-21)25-20-22-14-15-24(30)16-17-26(22)31-28(25)34-3/h4-17,20,24,27,33H,18-19H2,1-3H3
InChIKeyUUQDCTYJFDUTOC-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.87
Rot. Bonds8

About 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol

1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol (PubChem CID 142854962) has the molecular formula C29H31BrN2O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol.

Molecular Properties

Compound Name1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
PubChem CID142854962
Molecular FormulaC29H31BrN2O2
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
SMILESCOc1nc2c(cc1C(c1ccccc1)C(O)(CCN(C)C)c1ccccc1)C=CC(Br)C=C2
InChIInChI=1S/C29H31BrN2O2/c1-32(2)19-18-29(33,23-12-8-5-9-13-23)27(21-10-6-4-7-11-21)25-20-22-14-15-24(30)16-17-26(22)31-28(25)34-3/h4-17,20,24,27,33H,18-19H2,1-3H3
InChIKeyUUQDCTYJFDUTOC-UHFFFAOYSA-N
XLogP5.87
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The IUPAC name of 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol (CID 142854962) is 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol.
What is the SMILES notation for 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The canonical SMILES for 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol is COc1nc2c(cc1C(c1ccccc1)C(O)(CCN(C)C)c1ccccc1)C=CC(Br)C=C2.
What is the InChIKey of 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The InChIKey is UUQDCTYJFDUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O2/c1-32(2)19-18-29(33,23-12-8-5-9-13-23)27(21-10-6-4-7-11-21)25-20-22-14-15-24(30)16-17-26(22)31-28(25)34-3/h4-17,20,24,27,33H,18-19H2,1-3H3.
What are the key properties of 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol has a molecular weight of 519.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol is sourced from PubChem (CID 142854962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).