4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C30H23Cl2N5O2 — CID 11994631

IUPAC4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1
InChIKeyMCNILTQMLDZWKD-FREGXXQWSA-N
MW556.45 g/mol
LogP5.85
Rot. Bonds4

About 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 11994631) has the molecular formula C30H23Cl2N5O2 and a molecular weight of 556.45 g/mol. Its IUPAC name is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
PubChem CID11994631
Molecular FormulaC30H23Cl2N5O2
Molecular Weight556.45 g/mol
Exact Mass555.12
IUPAC Name4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1
InChIKeyMCNILTQMLDZWKD-FREGXXQWSA-N
XLogP5.85
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 11994631) is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.
What is the SMILES notation for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The canonical SMILES for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The InChIKey is MCNILTQMLDZWKD-FREGXXQWSA-N. The full InChI is InChI=1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1.
What are the key properties of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 556.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(quinolin-6-ylmethyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 11994631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).