N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide

C25H28N4O4 — CID 110195417

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1
InChIInChI=1S/C25H28N4O4/c30-24-3-1-2-20-19-8-17(13-29(20)24)12-28(14-19)23-7-5-18(11-26-23)25(31)27-10-16-4-6-21-22(9-16)33-15-32-21/h4-7,9,11,17,19-20H,1-3,8,10,12-15H2,(H,27,31)/t17-,19-,20-/m1/s1
InChIKeyAHQVEZPCTTZUOG-MISYRCLQSA-N
MW448.52 g/mol
LogP2.58
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (PubChem CID 110195417) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
PubChem CID110195417
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1
InChIInChI=1S/C25H28N4O4/c30-24-3-1-2-20-19-8-17(13-29(20)24)12-28(14-19)23-7-5-18(11-26-23)25(31)27-10-16-4-6-21-22(9-16)33-15-32-21/h4-7,9,11,17,19-20H,1-3,8,10,12-15H2,(H,27,31)/t17-,19-,20-/m1/s1
InChIKeyAHQVEZPCTTZUOG-MISYRCLQSA-N
XLogP2.58
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 134804109
N-[(2-methoxyphenyl)methyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804617
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152809
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 110195431
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-imidazol-1-ylpyridine-3-carboxamide
CID 134001794
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109157472

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (CID 110195417) is N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The InChIKey is AHQVEZPCTTZUOG-MISYRCLQSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24-3-1-2-20-19-8-17(13-29(20)24)12-28(14-19)23-7-5-18(11-26-23)25(31)27-10-16-4-6-21-22(9-16)33-15-32-21/h4-7,9,11,17,19-20H,1-3,8,10,12-15H2,(H,27,31)/t17-,19-,20-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is sourced from PubChem (CID 110195417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).