2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide

C29H30N4O6 — CID 122180024

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@H]3CC[C@@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H30N4O6/c34-29(32-13-22-16-35-24-3-1-2-4-26(24)39-22)23-10-19(33-14-20-6-7-21(15-33)38-20)12-31-28(23)30-11-18-5-8-25-27(9-18)37-17-36-25/h1-5,8-10,12,20-22H,6-7,11,13-17H2,(H,30,31)(H,32,34)/t20-,21+,22-/m0/s1
InChIKeyBILKSVCFTGINAF-BDTNDASRSA-N
MW530.58 g/mol
LogP3.36
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide (PubChem CID 122180024) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
PubChem CID122180024
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@H]3CC[C@@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H30N4O6/c34-29(32-13-22-16-35-24-3-1-2-4-26(24)39-22)23-10-19(33-14-20-6-7-21(15-33)38-20)12-31-28(23)30-11-18-5-8-25-27(9-18)37-17-36-25/h1-5,8-10,12,20-22H,6-7,11,13-17H2,(H,30,31)(H,32,34)/t20-,21+,22-/m0/s1
InChIKeyBILKSVCFTGINAF-BDTNDASRSA-N
XLogP3.36
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide (CID 122180024) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@H]3CC[C@@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The InChIKey is BILKSVCFTGINAF-BDTNDASRSA-N. The full InChI is InChI=1S/C29H30N4O6/c34-29(32-13-22-16-35-24-3-1-2-4-26(24)39-22)23-10-19(33-14-20-6-7-21(15-33)38-20)12-31-28(23)30-11-18-5-8-25-27(9-18)37-17-36-25/h1-5,8-10,12,20-22H,6-7,11,13-17H2,(H,30,31)(H,32,34)/t20-,21+,22-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 122180024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).