(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

C16H21ClN2 — CID 18636306

IUPAC(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESClc1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@H]21
InChIInChI=1S/C16H21ClN2/c17-14-5-1-4-13-12(14)6-8-19-10-11-3-2-7-18-15(11)9-16(13)19/h1,4-5,11,15-16,18H,2-3,6-10H2/t11-,15+,16-/m1/s1
InChIKeyWZGREPDSNLLCLC-XFBWCDHKSA-N
MW276.81 g/mol
LogP3.01
Rot. Bonds

About (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 18636306) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID18636306
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESClc1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@H]21
InChIInChI=1S/C16H21ClN2/c17-14-5-1-4-13-12(14)6-8-19-10-11-3-2-7-18-15(11)9-16(13)19/h1,4-5,11,15-16,18H,2-3,6-10H2/t11-,15+,16-/m1/s1
InChIKeyWZGREPDSNLLCLC-XFBWCDHKSA-N
XLogP3.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 18636306) is (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is Clc1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@H]21.
What is the InChIKey of (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is WZGREPDSNLLCLC-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H21ClN2/c17-14-5-1-4-13-12(14)6-8-19-10-11-3-2-7-18-15(11)9-16(13)19/h1,4-5,11,15-16,18H,2-3,6-10H2/t11-,15+,16-/m1/s1.
What are the key properties of (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 276.81 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 18636306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).