N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide

C21H28N2O3 — CID 28963097

IUPACN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C21H28N2O3/c1-12-14-7-9-21(3)10-8-15(13(2)17(21)18(14)26-20(12)25)23-19(24)16-6-4-5-11-22-16/h4-6,11-15,17-18H,7-10H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18-,21-/m0/s1
InChIKeyAFFQQTIWBGOLKO-PWQDVZIYSA-N
MW356.47 g/mol
LogP3.20
Rot. Bonds2

About N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide

N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide (PubChem CID 28963097) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide
PubChem CID28963097
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C21H28N2O3/c1-12-14-7-9-21(3)10-8-15(13(2)17(21)18(14)26-20(12)25)23-19(24)16-6-4-5-11-22-16/h4-6,11-15,17-18H,7-10H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18-,21-/m0/s1
InChIKeyAFFQQTIWBGOLKO-PWQDVZIYSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide (CID 28963097) is N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide is C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1.
What is the InChIKey of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide?
The InChIKey is AFFQQTIWBGOLKO-PWQDVZIYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12-14-7-9-21(3)10-8-15(13(2)17(21)18(14)26-20(12)25)23-19(24)16-6-4-5-11-22-16/h4-6,11-15,17-18H,7-10H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17+,18-,21-/m0/s1.
What are the key properties of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide?
N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 28963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).