(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone

C18H21N5O — CID 110218001

IUPAC(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
SMILESCC1CC1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1
InChIInChI=1S/C18H21N5O/c1-11-8-14(11)18(24)22-9-13-2-3-16-20-21-17(23(16)15(13)10-22)12-4-6-19-7-5-12/h4-7,11,13-15H,2-3,8-10H2,1H3/t11?,13-,14?,15+/m1/s1
InChIKeyAIKRZOUVQRHWNY-CPWXKJDLSA-N
MW323.40 g/mol
LogP1.94
Rot. Bonds2

About (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone

(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone (PubChem CID 110218001) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone.

Molecular Properties

Compound Name(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
PubChem CID110218001
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
SMILESCC1CC1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1
InChIInChI=1S/C18H21N5O/c1-11-8-14(11)18(24)22-9-13-2-3-16-20-21-17(23(16)15(13)10-22)12-4-6-19-7-5-12/h4-7,11,13-15H,2-3,8-10H2,1H3/t11?,13-,14?,15+/m1/s1
InChIKeyAIKRZOUVQRHWNY-CPWXKJDLSA-N
XLogP1.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The IUPAC name of (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone (CID 110218001) is (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone.
What is the SMILES notation for (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The canonical SMILES for (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone is CC1CC1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1.
What is the InChIKey of (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The InChIKey is AIKRZOUVQRHWNY-CPWXKJDLSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-8-14(11)18(24)22-9-13-2-3-16-20-21-17(23(16)15(13)10-22)12-4-6-19-7-5-12/h4-7,11,13-15H,2-3,8-10H2,1H3/t11?,13-,14?,15+/m1/s1.
What are the key properties of (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
(2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone has a molecular weight of 323.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone is sourced from PubChem (CID 110218001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).