[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate

C22H34N2O2 — CID 15751376

IUPAC[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIInChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-18-11-10-17-15-20-22(3,19(17)16-18)12-14-24(20)5-2/h10-11,16,20H,4-9,12-15H2,1-3H3,(H,23,25)/t20-,22+/m1/s1
InChIKeyJOOGXPYATKQKBK-IRLDBZIGSA-N
MW358.53 g/mol
LogP4.65
Rot. Bonds8

About [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate

[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate (PubChem CID 15751376) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
PubChem CID15751376
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIInChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-18-11-10-17-15-20-22(3,19(17)16-18)12-14-24(20)5-2/h10-11,16,20H,4-9,12-15H2,1-3H3,(H,23,25)/t20-,22+/m1/s1
InChIKeyJOOGXPYATKQKBK-IRLDBZIGSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3aS,8bR)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-propylcarbamate
CID 24836315
(3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl) N-tert-butylcarbamate
CID 15751387
[(3aS,8bR)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-phenylcarbamate
CID 24839460
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
CID 177256153
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 138671887
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
CID 127034170
[4-(dimethylamino)-3-phenylphenyl] N-hexylcarbamate
CID 146404459

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The IUPAC name of [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate (CID 15751376) is [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate.
What is the SMILES notation for [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The canonical SMILES for [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2.
What is the InChIKey of [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The InChIKey is JOOGXPYATKQKBK-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-18-11-10-17-15-20-22(3,19(17)16-18)12-14-24(20)5-2/h10-11,16,20H,4-9,12-15H2,1-3H3,(H,23,25)/t20-,22+/m1/s1.
What are the key properties of [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate has a molecular weight of 358.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate is sourced from PubChem (CID 15751376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).