(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C17H30N2O3 — CID 100898647

IUPAC(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCOC1(CNC(=O)N2C[C@H](C)[C@@H]3CCCC[C@H]32)CCOCC1
InChIInChI=1S/C17H30N2O3/c1-13-11-19(15-6-4-3-5-14(13)15)16(20)18-12-17(21-2)7-9-22-10-8-17/h13-15H,3-12H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1
InChIKeyKXFOWNVLUJOBQX-SOUVJXGZSA-N
MW310.44 g/mol
LogP2.40
Rot. Bonds3

About (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 100898647) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID100898647
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCOC1(CNC(=O)N2C[C@H](C)[C@@H]3CCCC[C@H]32)CCOCC1
InChIInChI=1S/C17H30N2O3/c1-13-11-19(15-6-4-3-5-14(13)15)16(20)18-12-17(21-2)7-9-22-10-8-17/h13-15H,3-12H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1
InChIKeyKXFOWNVLUJOBQX-SOUVJXGZSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide with MolForge

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Related Compounds

1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102783026
N-[(3-methoxyoxolan-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 104706035
(4R)-3-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 113450706
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
potassium 1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3-phenylpyrrolidine-2-carboxylate
CID 167840009
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
CID 104761415
1-[(4-methoxyoxan-4-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
CID 126791507
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837
(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(1-methoxycyclobutyl)methyl]pyrrolidine-1-carboxamide
CID 129334200
N-[(3-methoxyoxolan-3-yl)methyl]-2-pyrrolidin-2-ylacetamide
CID 113450280
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
N-[(3-methoxyoxolan-3-yl)methyl]-2-methylpiperidine-3-carboxamide
CID 104762009

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 100898647) is (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is COC1(CNC(=O)N2C[C@H](C)[C@@H]3CCCC[C@H]32)CCOCC1.
What is the InChIKey of (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is KXFOWNVLUJOBQX-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13-11-19(15-6-4-3-5-14(13)15)16(20)18-12-17(21-2)7-9-22-10-8-17/h13-15H,3-12H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1.
What are the key properties of (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N-[(4-methoxyoxan-4-yl)methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 100898647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).