(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C21H18ClN5O2 — CID 11899546

IUPAC(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(CC)C[C@@H]2[C@@H](c2cc3c(cc2Cl)OCO3)C1(C#N)C#N
InChIInChI=1S/C21H18ClN5O2/c1-2-27-4-3-12-14(7-23)20(26)21(9-24,10-25)19(15(12)8-27)13-5-17-18(6-16(13)22)29-11-28-17/h3,5-6,14-15,19,26H,2,4,8,11H2,1H3/b26-20+/t14?,15-,19+/m0/s1
InChIKeyGOROYZCVHQRXPG-IFIOJRBTSA-N
MW407.86 g/mol
LogP3.24
Rot. Bonds2

About (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 11899546) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID11899546
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(CC)C[C@@H]2[C@@H](c2cc3c(cc2Cl)OCO3)C1(C#N)C#N
InChIInChI=1S/C21H18ClN5O2/c1-2-27-4-3-12-14(7-23)20(26)21(9-24,10-25)19(15(12)8-27)13-5-17-18(6-16(13)22)29-11-28-17/h3,5-6,14-15,19,26H,2,4,8,11H2,1H3/b26-20+/t14?,15-,19+/m0/s1
InChIKeyGOROYZCVHQRXPG-IFIOJRBTSA-N
XLogP3.24
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
(8R,8aR)-6-imino-2-propyl-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898454
(8S,8aR)-8-(2,5-dichlorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099375
(8S,8aR)-8-(1,3-benzodioxol-5-yl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895395
(8S,8aS)-8-(2,4-difluorophenyl)-6-imino-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7113741
(8S,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 11899546) is (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(CC)C[C@@H]2[C@@H](c2cc3c(cc2Cl)OCO3)C1(C#N)C#N.
What is the InChIKey of (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is GOROYZCVHQRXPG-IFIOJRBTSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-27-4-3-12-14(7-23)20(26)21(9-24,10-25)19(15(12)8-27)13-5-17-18(6-16(13)22)29-11-28-17/h3,5-6,14-15,19,26H,2,4,8,11H2,1H3/b26-20+/t14?,15-,19+/m0/s1.
What are the key properties of (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 407.86 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 11899546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).