(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide

C25H25N5O3 — CID 144735873

IUPAC(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
SMILESC=CC(=O)N1CCC2[C@@H](CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
InChIInChI=1S/C25H25N5O3/c1-2-21(31)29-13-12-20-17(15-29)14-27-25-22(24(26)32)23(28-30(20)25)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17,20,27H,1,12-15H2,(H2,26,32)/t17-,20?/m0/s1
InChIKeySTKAJAXFRAFMLO-DIMJTDRSSA-N
MW443.51 g/mol
LogP3.44
Rot. Bonds5

About (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide

(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide (PubChem CID 144735873) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide.

Molecular Properties

Compound Name(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
PubChem CID144735873
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
SMILESC=CC(=O)N1CCC2[C@@H](CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
InChIInChI=1S/C25H25N5O3/c1-2-21(31)29-13-12-20-17(15-29)14-27-25-22(24(26)32)23(28-30(20)25)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17,20,27H,1,12-15H2,(H2,26,32)/t17-,20?/m0/s1
InChIKeySTKAJAXFRAFMLO-DIMJTDRSSA-N
XLogP3.44
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide with MolForge

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Related Compounds

(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136970125
ethane;N-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154695630
7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983797
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid
CID 136970127
(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163211370
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-(2-methoxyethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204140

Frequently Asked Questions

What is the IUPAC name of (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide?
The IUPAC name of (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide (CID 144735873) is (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide.
What is the SMILES notation for (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide?
The canonical SMILES for (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide is C=CC(=O)N1CCC2[C@@H](CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1.
What is the InChIKey of (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide?
The InChIKey is STKAJAXFRAFMLO-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-21(31)29-13-12-20-17(15-29)14-27-25-22(24(26)32)23(28-30(20)25)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17,20,27H,1,12-15H2,(H2,26,32)/t17-,20?/m0/s1.
What are the key properties of (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide?
(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide is sourced from PubChem (CID 144735873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).