(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile

C21H28N2O — CID 134853930

IUPAC(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile
SMILESN#CC1CCC2CCCCC23CC[C@@H](COCc2ccccc2)N13
InChIInChI=1S/C21H28N2O/c22-14-19-10-9-18-8-4-5-12-21(18)13-11-20(23(19)21)16-24-15-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-13,15-16H2/t18?,19?,20-,21?/m0/s1
InChIKeyZIIGAGVNTXPCSO-WVEVRRLPSA-N
MW324.47 g/mol
LogP4.28
Rot. Bonds4

About (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile

(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile (PubChem CID 134853930) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile
PubChem CID134853930
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile
SMILESN#CC1CCC2CCCCC23CC[C@@H](COCc2ccccc2)N13
InChIInChI=1S/C21H28N2O/c22-14-19-10-9-18-8-4-5-12-21(18)13-11-20(23(19)21)16-24-15-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-13,15-16H2/t18?,19?,20-,21?/m0/s1
InChIKeyZIIGAGVNTXPCSO-WVEVRRLPSA-N
XLogP4.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile with MolForge

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Related Compounds

(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
CID 10572055
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
trimethyl-[2-[(1R,5S,8S,12S)-5-(phenylmethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]ethynyl]silane
CID 71483629
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
2,6-bis[[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 10941465
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140749
(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium
CID 135015291
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2R)-2-(phenylmethoxymethyl)-1-tritylaziridine
CID 71714058
(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
1-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 97033912

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile?
The IUPAC name of (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile (CID 134853930) is (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile.
What is the SMILES notation for (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile?
The canonical SMILES for (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile is N#CC1CCC2CCCCC23CC[C@@H](COCc2ccccc2)N13.
What is the InChIKey of (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile?
The InChIKey is ZIIGAGVNTXPCSO-WVEVRRLPSA-N. The full InChI is InChI=1S/C21H28N2O/c22-14-19-10-9-18-8-4-5-12-21(18)13-11-20(23(19)21)16-24-15-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-13,15-16H2/t18?,19?,20-,21?/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile?
(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile has a molecular weight of 324.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile is sourced from PubChem (CID 134853930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).