N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide

C34H38N4O4 — CID 122180027

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide
SMILESCC(C)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIInChI=1S/C34H38N4O4/c1-21(2)38-26-9-10-27(38)15-24(14-26)25-16-29(34(39)37-19-28-20-41-30-5-3-4-6-31(30)42-28)33(36-18-25)35-17-22-7-8-23-11-12-40-32(23)13-22/h3-8,13-14,16,18,21,26-28H,9-12,15,17,19-20H2,1-2H3,(H,35,36)(H,37,39)/t26-,27+,28-/m0/s1
InChIKeyKEOZUNFWVFOURD-IARZGTGTSA-N
MW566.70 g/mol
LogP5.23
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide (PubChem CID 122180027) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide
PubChem CID122180027
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide
SMILESCC(C)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIInChI=1S/C34H38N4O4/c1-21(2)38-26-9-10-27(38)15-24(14-26)25-16-29(34(39)37-19-28-20-41-30-5-3-4-6-31(30)42-28)33(36-18-25)35-17-22-7-8-23-11-12-40-32(23)13-22/h3-8,13-14,16,18,21,26-28H,9-12,15,17,19-20H2,1-2H3,(H,35,36)(H,37,39)/t26-,27+,28-/m0/s1
InChIKeyKEOZUNFWVFOURD-IARZGTGTSA-N
XLogP5.23
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide (CID 122180027) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide is CC(C)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide?
The InChIKey is KEOZUNFWVFOURD-IARZGTGTSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-21(2)38-26-9-10-27(38)15-24(14-26)25-16-29(34(39)37-19-28-20-41-30-5-3-4-6-31(30)42-28)33(36-18-25)35-17-22-7-8-23-11-12-40-32(23)13-22/h3-8,13-14,16,18,21,26-28H,9-12,15,17,19-20H2,1-2H3,(H,35,36)(H,37,39)/t26-,27+,28-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 122180027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).