(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

C22H23N5O — CID 163336652

IUPAC(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4cccnc4)n2C3)c1
InChIInChI=1S/C22H23N5O/c1-14-8-15(2)10-17(9-14)22(28)27-18-5-6-19(27)13-26-20(11-18)24-25-21(26)16-4-3-7-23-12-16/h3-4,7-10,12,18-19H,5-6,11,13H2,1-2H3/t18-,19+/m0/s1
InChIKeyRIDWDRMVZZGAPU-RBUKOAKNSA-N
MW373.46 g/mol
LogP3.19
Rot. Bonds2

About (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (PubChem CID 163336652) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
PubChem CID163336652
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4cccnc4)n2C3)c1
InChIInChI=1S/C22H23N5O/c1-14-8-15(2)10-17(9-14)22(28)27-18-5-6-19(27)13-26-20(11-18)24-25-21(26)16-4-3-7-23-12-16/h3-4,7-10,12,18-19H,5-6,11,13H2,1-2H3/t18-,19+/m0/s1
InChIKeyRIDWDRMVZZGAPU-RBUKOAKNSA-N
XLogP3.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (CID 163336652) is (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is Cc1cc(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4cccnc4)n2C3)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The InChIKey is RIDWDRMVZZGAPU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14-8-15(2)10-17(9-14)22(28)27-18-5-6-19(27)13-26-20(11-18)24-25-21(26)16-4-3-7-23-12-16/h3-4,7-10,12,18-19H,5-6,11,13H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone has a molecular weight of 373.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is sourced from PubChem (CID 163336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).