(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H21BrN6O2 — CID 145084201

IUPAC(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H21BrN6O2/c1-11(2)22-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)10-13)19(28)24-16-9-12(20)5-7-21-16/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,22,27)(H,21,24,28)/t13-/m0/s1
InChIKeyCYIQILRNMMVZCP-ZDUSSCGKSA-N
MW445.32 g/mol
LogP3.01
Rot. Bonds3

About (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 145084201) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID145084201
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H21BrN6O2/c1-11(2)22-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)10-13)19(28)24-16-9-12(20)5-7-21-16/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,22,27)(H,21,24,28)/t13-/m0/s1
InChIKeyCYIQILRNMMVZCP-ZDUSSCGKSA-N
XLogP3.01
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 145084201) is (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(C)NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is CYIQILRNMMVZCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-11(2)22-18(27)14-3-4-15-17(23-14)26(13-6-8-25(15)10-13)19(28)24-16-9-12(20)5-7-21-16/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,22,27)(H,21,24,28)/t13-/m0/s1.
What are the key properties of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 445.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 145084201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).