methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C18H18BrN5O3 — CID 121351597

IUPACmethyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C18H18BrN5O3/c1-27-17(25)13-4-5-14-16(21-13)24(12-3-2-8-23(14)10-12)18(26)22-15-9-11(19)6-7-20-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22,26)/t12-/m0/s1
InChIKeyVROOCFWJNWFEGD-LBPRGKRZSA-N
MW432.28 g/mol
LogP3.05
Rot. Bonds2

About methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 121351597) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID121351597
Molecular FormulaC18H18BrN5O3
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Namemethyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C18H18BrN5O3/c1-27-17(25)13-4-5-14-16(21-13)24(12-3-2-8-23(14)10-12)18(26)22-15-9-11(19)6-7-20-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22,26)/t12-/m0/s1
InChIKeyVROOCFWJNWFEGD-LBPRGKRZSA-N
XLogP3.05
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 121351597) is methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1.
What is the InChIKey of methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is VROOCFWJNWFEGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-27-17(25)13-4-5-14-16(21-13)24(12-3-2-8-23(14)10-12)18(26)22-15-9-11(19)6-7-20-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22,26)/t12-/m0/s1.
What are the key properties of methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 432.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121351597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).