(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide

C24H25N5O2 — CID 144958112

IUPAC(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
SMILESCN1C[C@]23Cc4ccc(C(N)=O)cc4[C@]2(C)[C@@H](N(C)C(=O)Nc2ccc(C#N)cc2)[C@H]13
InChIInChI=1S/C24H25N5O2/c1-23-18-10-15(21(26)30)6-7-16(18)11-24(23)13-28(2)20(24)19(23)29(3)22(31)27-17-8-4-14(12-25)5-9-17/h4-10,19-20H,11,13H2,1-3H3,(H2,26,30)(H,27,31)/t19-,20-,23+,24-/m0/s1
InChIKeyPELQOWGKSRXJKR-JVODISISSA-N
MW415.50 g/mol
LogP2.32
Rot. Bonds3

About (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide

(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide (PubChem CID 144958112) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

Compound Name(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
PubChem CID144958112
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
SMILESCN1C[C@]23Cc4ccc(C(N)=O)cc4[C@]2(C)[C@@H](N(C)C(=O)Nc2ccc(C#N)cc2)[C@H]13
InChIInChI=1S/C24H25N5O2/c1-23-18-10-15(21(26)30)6-7-16(18)11-24(23)13-28(2)20(24)19(23)29(3)22(31)27-17-8-4-14(12-25)5-9-17/h4-10,19-20H,11,13H2,1-3H3,(H2,26,30)(H,27,31)/t19-,20-,23+,24-/m0/s1
InChIKeyPELQOWGKSRXJKR-JVODISISSA-N
XLogP2.32
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide with MolForge

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Related Compounds

10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide
CID 123169180
13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123418564
3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846
4-[[[(1R,13S)-10-(cyclopropylmethyl)-1,4-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylcarbamoyl]amino]benzamide
CID 90148818
1-(4-aminophenyl)-3-(4-cyanophenyl)-1-methylurea
CID 28894609
1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 118507302
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide?
The IUPAC name of (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide (CID 144958112) is (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide.
What is the SMILES notation for (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide?
The canonical SMILES for (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide is CN1C[C@]23Cc4ccc(C(N)=O)cc4[C@]2(C)[C@@H](N(C)C(=O)Nc2ccc(C#N)cc2)[C@H]13.
What is the InChIKey of (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide?
The InChIKey is PELQOWGKSRXJKR-JVODISISSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-23-18-10-15(21(26)30)6-7-16(18)11-24(23)13-28(2)20(24)19(23)29(3)22(31)27-17-8-4-14(12-25)5-9-17/h4-10,19-20H,11,13H2,1-3H3,(H2,26,30)(H,27,31)/t19-,20-,23+,24-/m0/s1.
What are the key properties of (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide?
(1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,11R)-10-[(4-cyanophenyl)carbamoyl-methylamino]-9,12-dimethyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 144958112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).