(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol

C19H25BrN2O2 — CID 91022894

IUPAC(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol
SMILESCC(C)OC1=C(Br)CCC(C(O)N2CCC(c3cccnc3)C2)=C1
InChIInChI=1S/C19H25BrN2O2/c1-13(2)24-18-10-14(5-6-17(18)20)19(23)22-9-7-16(12-22)15-4-3-8-21-11-15/h3-4,8,10-11,13,16,19,23H,5-7,9,12H2,1-2H3
InChIKeyZVRNCBJDMJKOMR-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.94
Rot. Bonds5

About (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol

(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol (PubChem CID 91022894) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol.

Molecular Properties

Compound Name(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol
PubChem CID91022894
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol
SMILESCC(C)OC1=C(Br)CCC(C(O)N2CCC(c3cccnc3)C2)=C1
InChIInChI=1S/C19H25BrN2O2/c1-13(2)24-18-10-14(5-6-17(18)20)19(23)22-9-7-16(12-22)15-4-3-8-21-11-15/h3-4,8,10-11,13,16,19,23H,5-7,9,12H2,1-2H3
InChIKeyZVRNCBJDMJKOMR-UHFFFAOYSA-N
XLogP3.94
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol?
The IUPAC name of (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol (CID 91022894) is (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol.
What is the SMILES notation for (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol?
The canonical SMILES for (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol is CC(C)OC1=C(Br)CCC(C(O)N2CCC(c3cccnc3)C2)=C1.
What is the InChIKey of (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol?
The InChIKey is ZVRNCBJDMJKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-13(2)24-18-10-14(5-6-17(18)20)19(23)22-9-7-16(12-22)15-4-3-8-21-11-15/h3-4,8,10-11,13,16,19,23H,5-7,9,12H2,1-2H3.
What are the key properties of (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol?
(4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol has a molecular weight of 393.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-propan-2-yloxycyclohexa-1,3-dien-1-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanol is sourced from PubChem (CID 91022894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).