(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

C22H24N4O4 — CID 98874965

IUPAC(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)Nc2ccccc2)[C@H]2CCN1C2)c1cccc2c1OCO2
InChIInChI=1S/C22H24N4O4/c27-21(18-7-4-8-19-20(18)30-14-29-19)23-11-17-13-26(16-9-10-25(17)12-16)22(28)24-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyJWMJBBYVGYXCEH-DLBZAZTESA-N
MW408.46 g/mol
LogP2.14
Rot. Bonds4

About (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (PubChem CID 98874965) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.

Molecular Properties

Compound Name(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
PubChem CID98874965
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)Nc2ccccc2)[C@H]2CCN1C2)c1cccc2c1OCO2
InChIInChI=1S/C22H24N4O4/c27-21(18-7-4-8-19-20(18)30-14-29-19)23-11-17-13-26(16-9-10-25(17)12-16)22(28)24-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyJWMJBBYVGYXCEH-DLBZAZTESA-N
XLogP2.14
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 86771111
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55858175
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
CID 20544695
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
CID 166221642
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 128989638
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The IUPAC name of (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (CID 98874965) is (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.
What is the SMILES notation for (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The canonical SMILES for (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is O=C(NC[C@@H]1CN(C(=O)Nc2ccccc2)[C@H]2CCN1C2)c1cccc2c1OCO2.
What is the InChIKey of (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The InChIKey is JWMJBBYVGYXCEH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21(18-7-4-8-19-20(18)30-14-29-19)23-11-17-13-26(16-9-10-25(17)12-16)22(28)24-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1.
What are the key properties of (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
(2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(1,3-benzodioxole-4-carbonylamino)methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is sourced from PubChem (CID 98874965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).