(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

C15H19N2O2P — CID 166820791

IUPAC(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(P)C(=O)N(CC3CC3)CC[C@H]12
InChIInChI=1S/C15H19N2O2P/c1-9-12-4-5-17(8-10-2-3-10)14(19)15(12,20)6-11(7-16)13(9)18/h6,9-10,12H,2-5,8,20H2,1H3/t9-,12-,15+/m1/s1
InChIKeyIZWHPVGEXHCYRW-BCQZVRRWSA-N
MW290.30 g/mol
LogP1.53
Rot. Bonds2

About (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 166820791) has the molecular formula C15H19N2O2P and a molecular weight of 290.30 g/mol. Its IUPAC name is (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
PubChem CID166820791
Molecular FormulaC15H19N2O2P
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(P)C(=O)N(CC3CC3)CC[C@H]12
InChIInChI=1S/C15H19N2O2P/c1-9-12-4-5-17(8-10-2-3-10)14(19)15(12,20)6-11(7-16)13(9)18/h6,9-10,12H,2-5,8,20H2,1H3/t9-,12-,15+/m1/s1
InChIKeyIZWHPVGEXHCYRW-BCQZVRRWSA-N
XLogP1.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (CID 166820791) is (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(P)C(=O)N(CC3CC3)CC[C@H]12.
What is the InChIKey of (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is IZWHPVGEXHCYRW-BCQZVRRWSA-N. The full InChI is InChI=1S/C15H19N2O2P/c1-9-12-4-5-17(8-10-2-3-10)14(19)15(12,20)6-11(7-16)13(9)18/h6,9-10,12H,2-5,8,20H2,1H3/t9-,12-,15+/m1/s1.
What are the key properties of (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 290.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 166820791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).