(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide

C21H21N5O2 — CID 136970117

IUPAC(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@H]1CNC[C@H]12
InChIInChI=1S/C21H21N5O2/c22-20(27)18-19(25-26-17-12-23-10-14(17)11-24-21(18)26)13-6-8-16(9-7-13)28-15-4-2-1-3-5-15/h1-9,14,17,23-24H,10-12H2,(H2,22,27)/t14-,17-/m1/s1
InChIKeyYCABORKUSAHGNH-RHSMWYFYSA-N
MW375.43 g/mol
LogP2.63
Rot. Bonds4

About (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide

(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (PubChem CID 136970117) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.

Molecular Properties

Compound Name(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
PubChem CID136970117
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@H]1CNC[C@H]12
InChIInChI=1S/C21H21N5O2/c22-20(27)18-19(25-26-17-12-23-10-14(17)11-24-21(18)26)13-6-8-16(9-7-13)28-15-4-2-1-3-5-15/h1-9,14,17,23-24H,10-12H2,(H2,22,27)/t14-,17-/m1/s1
InChIKeyYCABORKUSAHGNH-RHSMWYFYSA-N
XLogP2.63
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)
CID 175750221
(7S)-2-(4-phenylmethoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163402557
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928080
(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
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
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)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175215695
7-[1-[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazine-1-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167479858
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

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The IUPAC name of (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (CID 136970117) is (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.
What is the SMILES notation for (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The canonical SMILES for (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@H]1CNC[C@H]12.
What is the InChIKey of (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
The InChIKey is YCABORKUSAHGNH-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-20(27)18-19(25-26-17-12-23-10-14(17)11-24-21(18)26)13-6-8-16(9-7-13)28-15-4-2-1-3-5-15/h1-9,14,17,23-24H,10-12H2,(H2,22,27)/t14-,17-/m1/s1.
What are the key properties of (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide?
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is sourced from PubChem (CID 136970117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).