(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C30H32N2O4 — CID 46229004

IUPAC(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C30H32N2O4/c1-2-3-13-20-31-28(33)26-27-29(34)32(21-30(35-26,36-27)24-18-11-6-12-19-24)25(22-14-7-4-8-15-22)23-16-9-5-10-17-23/h4-12,14-19,25-27H,2-3,13,20-21H2,1H3,(H,31,33)/t26-,27-,30+/m1/s1
InChIKeyDGXCXBCDMHHCCB-ZKKGZRQESA-N
MW484.60 g/mol
LogP4.56
Rot. Bonds9

About (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229004) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229004
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C30H32N2O4/c1-2-3-13-20-31-28(33)26-27-29(34)32(21-30(35-26,36-27)24-18-11-6-12-19-24)25(22-14-7-4-8-15-22)23-16-9-5-10-17-23/h4-12,14-19,25-27H,2-3,13,20-21H2,1H3,(H,31,33)/t26-,27-,30+/m1/s1
InChIKeyDGXCXBCDMHHCCB-ZKKGZRQESA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.56
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 (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229004) is (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is DGXCXBCDMHHCCB-ZKKGZRQESA-N. The full InChI is InChI=1S/C30H32N2O4/c1-2-3-13-20-31-28(33)26-27-29(34)32(21-30(35-26,36-27)24-18-11-6-12-19-24)25(22-14-7-4-8-15-22)23-16-9-5-10-17-23/h4-12,14-19,25-27H,2-3,13,20-21H2,1H3,(H,31,33)/t26-,27-,30+/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).