N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H30N2O4 — CID 119303787

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C22H30N2O4/c25-21(18-11-15-3-1-2-4-17(15)24-18)23-13-22(7-9-26-10-8-22)16-5-6-19-20(12-16)28-14-27-19/h5-6,12,15,17-18,24H,1-4,7-11,13-14H2,(H,23,25)
InChIKeyBBFPUKCHCXPKOW-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.50
Rot. Bonds4

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119303787) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119303787
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C22H30N2O4/c25-21(18-11-15-3-1-2-4-17(15)24-18)23-13-22(7-9-26-10-8-22)16-5-6-19-20(12-16)28-14-27-19/h5-6,12,15,17-18,24H,1-4,7-11,13-14H2,(H,23,25)
InChIKeyBBFPUKCHCXPKOW-UHFFFAOYSA-N
XLogP2.50
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119320203
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703602
trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 52815194
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 47874897
N-[(3-hydroxyoxolan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106101406
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[(4-piperidin-1-yloxan-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886702

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119303787) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is BBFPUKCHCXPKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-21(18-11-15-3-1-2-4-17(15)24-18)23-13-22(7-9-26-10-8-22)16-5-6-19-20(12-16)28-14-27-19/h5-6,12,15,17-18,24H,1-4,7-11,13-14H2,(H,23,25).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119303787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).