(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

C24H25BrN8O2 — CID 174066561

IUPAC(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
SMILESC[C@H]1N(C(=O)Cn2c3ccncc3c3c(N)ncnc32)[C@H](C(=O)Nc2cccc(Br)n2)CC1(C)C
InChIInChI=1S/C24H25BrN8O2/c1-13-24(2,3)9-16(23(35)31-18-6-4-5-17(25)30-18)33(13)19(34)11-32-15-7-8-27-10-14(15)20-21(26)28-12-29-22(20)32/h4-8,10,12-13,16H,9,11H2,1-3H3,(H2,26,28,29)(H,30,31,35)/t13-,16+/m1/s1
InChIKeyOSOHNTIVNIHTSO-CJNGLKHVSA-N
MW537.42 g/mol
LogP3.37
Rot. Bonds4

About (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (PubChem CID 174066561) has the molecular formula C24H25BrN8O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
PubChem CID174066561
Molecular FormulaC24H25BrN8O2
Molecular Weight537.42 g/mol
Exact Mass536.13
IUPAC Name(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
SMILESC[C@H]1N(C(=O)Cn2c3ccncc3c3c(N)ncnc32)[C@H](C(=O)Nc2cccc(Br)n2)CC1(C)C
InChIInChI=1S/C24H25BrN8O2/c1-13-24(2,3)9-16(23(35)31-18-6-4-5-17(25)30-18)33(13)19(34)11-32-15-7-8-27-10-14(15)20-21(26)28-12-29-22(20)32/h4-8,10,12-13,16H,9,11H2,1-3H3,(H2,26,28,29)(H,30,31,35)/t13-,16+/m1/s1
InChIKeyOSOHNTIVNIHTSO-CJNGLKHVSA-N
XLogP3.37
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (CID 174066561) is (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is C[C@H]1N(C(=O)Cn2c3ccncc3c3c(N)ncnc32)[C@H](C(=O)Nc2cccc(Br)n2)CC1(C)C.
What is the InChIKey of (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?
The InChIKey is OSOHNTIVNIHTSO-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H25BrN8O2/c1-13-24(2,3)9-16(23(35)31-18-6-4-5-17(25)30-18)33(13)19(34)11-32-15-7-8-27-10-14(15)20-21(26)28-12-29-22(20)32/h4-8,10,12-13,16H,9,11H2,1-3H3,(H2,26,28,29)(H,30,31,35)/t13-,16+/m1/s1.
What are the key properties of (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?
(2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide has a molecular weight of 537.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(3-amino-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174066561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).