(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C29H32N2O3 — CID 46229224

IUPAC(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C29H32N2O3/c1-2-3-19-30-28(32)27-25-20-31(21-29(33-25,34-27)24-17-11-6-12-18-24)26(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-27H,2-3,19-21H2,1H3,(H,30,32)/t25-,27+,29+/m0/s1
InChIKeyVLWZTOVYYVRDMN-BOSLPAGOSA-N
MW456.59 g/mol
LogP4.64
Rot. Bonds8

About (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229224) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229224
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C29H32N2O3/c1-2-3-19-30-28(32)27-25-20-31(21-29(33-25,34-27)24-17-11-6-12-18-24)26(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-27H,2-3,19-21H2,1H3,(H,30,32)/t25-,27+,29+/m0/s1
InChIKeyVLWZTOVYYVRDMN-BOSLPAGOSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229224) is (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is VLWZTOVYYVRDMN-BOSLPAGOSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-2-3-19-30-28(32)27-25-20-31(21-29(33-25,34-27)24-17-11-6-12-18-24)26(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-27H,2-3,19-21H2,1H3,(H,30,32)/t25-,27+,29+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).