3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole

C56H64N4O3 — CID 23045559

IUPAC3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
SMILESc1ccc(COCC(CN2c3ccccc3CC2c2ccccc2)N2CCCC2)cc1.c1ccc(COCC(CN2c3ccccc3OCC2c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C28H32N2O2.C28H32N2O/c1-3-11-23(12-4-1)20-31-21-25(29-17-9-10-18-29)19-30-26-15-7-8-16-28(26)32-22-27(30)24-13-5-2-6-14-24;1-3-11-23(12-4-1)21-31-22-26(29-17-9-10-18-29)20-30-27-16-8-7-15-25(27)19-28(30)24-13-5-2-6-14-24/h1-8,11-16,25,27H,9-10,17-22H2;1-8,11-16,26,28H,9-10,17-22H2
InChIKeyLCRFIQWNRNVVOA-UHFFFAOYSA-N
MW841.15 g/mol
LogP10.78
Rot. Bonds16

About 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole

3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole (PubChem CID 23045559) has the molecular formula C56H64N4O3 and a molecular weight of 841.15 g/mol. Its IUPAC name is 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole.

Molecular Properties

Compound Name3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
PubChem CID23045559
Molecular FormulaC56H64N4O3
Molecular Weight841.15 g/mol
Exact Mass840.50
IUPAC Name3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
SMILESc1ccc(COCC(CN2c3ccccc3CC2c2ccccc2)N2CCCC2)cc1.c1ccc(COCC(CN2c3ccccc3OCC2c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C28H32N2O2.C28H32N2O/c1-3-11-23(12-4-1)20-31-21-25(29-17-9-10-18-29)19-30-26-15-7-8-16-28(26)32-22-27(30)24-13-5-2-6-14-24;1-3-11-23(12-4-1)21-31-22-26(29-17-9-10-18-29)20-30-27-16-8-7-15-25(27)19-28(30)24-13-5-2-6-14-24/h1-8,11-16,25,27H,9-10,17-22H2;1-8,11-16,26,28H,9-10,17-22H2
InChIKeyLCRFIQWNRNVVOA-UHFFFAOYSA-N
XLogP10.78
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The IUPAC name of 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole (CID 23045559) is 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole.
What is the SMILES notation for 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The canonical SMILES for 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole is c1ccc(COCC(CN2c3ccccc3CC2c2ccccc2)N2CCCC2)cc1.c1ccc(COCC(CN2c3ccccc3OCC2c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The InChIKey is LCRFIQWNRNVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2.C28H32N2O/c1-3-11-23(12-4-1)20-31-21-25(29-17-9-10-18-29)19-30-26-15-7-8-16-28(26)32-22-27(30)24-13-5-2-6-14-24;1-3-11-23(12-4-1)21-31-22-26(29-17-9-10-18-29)20-30-27-16-8-7-15-25(27)19-28(30)24-13-5-2-6-14-24/h1-8,11-16,25,27H,9-10,17-22H2;1-8,11-16,26,28H,9-10,17-22H2.
What are the key properties of 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole has a molecular weight of 841.15 g/mol, XLogP of 10.78, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole is sourced from PubChem (CID 23045559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).