(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium

C20H28NO+ — CID 135015291

IUPAC(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium
SMILESC1=[N+]2[C@H](COCc3ccccc3)CC[C@]23CCCC[C@H]3CC1
InChIInChI=1S/C20H28NO/c1-2-7-17(8-3-1)15-22-16-19-11-13-20-12-5-4-9-18(20)10-6-14-21(19)20/h1-3,7-8,14,18-19H,4-6,9-13,15-16H2/q+1/t18-,19-,20-/m0/s1
InChIKeyQAWJKYJZVPQYGG-UFYCRDLUSA-N
MW298.45 g/mol
LogP4.17
Rot. Bonds4

About (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium

(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium (PubChem CID 135015291) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium.

Molecular Properties

Compound Name(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium
PubChem CID135015291
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium
SMILESC1=[N+]2[C@H](COCc3ccccc3)CC[C@]23CCCC[C@H]3CC1
InChIInChI=1S/C20H28NO/c1-2-7-17(8-3-1)15-22-16-19-11-13-20-12-5-4-9-18(20)10-6-14-21(19)20/h1-3,7-8,14,18-19H,4-6,9-13,15-16H2/q+1/t18-,19-,20-/m0/s1
InChIKeyQAWJKYJZVPQYGG-UFYCRDLUSA-N
XLogP4.17
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium?
The IUPAC name of (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium (CID 135015291) is (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium.
What is the SMILES notation for (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium?
The canonical SMILES for (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium is C1=[N+]2[C@H](COCc3ccccc3)CC[C@]23CCCC[C@H]3CC1.
What is the InChIKey of (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium?
The InChIKey is QAWJKYJZVPQYGG-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H28NO/c1-2-7-17(8-3-1)15-22-16-19-11-13-20-12-5-4-9-18(20)10-6-14-21(19)20/h1-3,7-8,14,18-19H,4-6,9-13,15-16H2/q+1/t18-,19-,20-/m0/s1.
What are the key properties of (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium?
(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium has a molecular weight of 298.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium is sourced from PubChem (CID 135015291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).