(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H22BrN9O2 — CID 166518284

IUPAC(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1nc(-c3cccnc3)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C27H22BrN9O2/c28-20-4-1-5-21(34-20)35-27(39)19-10-15-9-18(15)37(19)22(38)12-36-17-7-6-16(14-3-2-8-30-11-14)33-24(17)23-25(29)31-13-32-26(23)36/h1-8,11,13,15,18-19H,9-10,12H2,(H2,29,31,32)(H,34,35,39)/t15-,18-,19+/m1/s1
InChIKeyGEBCERMTIIGWMH-LZQZEXGQSA-N
MW584.44 g/mol
LogP3.41
Rot. Bonds5

About (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518284) has the molecular formula C27H22BrN9O2 and a molecular weight of 584.44 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518284
Molecular FormulaC27H22BrN9O2
Molecular Weight584.44 g/mol
Exact Mass583.11
IUPAC Name(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1nc(-c3cccnc3)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C27H22BrN9O2/c28-20-4-1-5-21(34-20)35-27(39)19-10-15-9-18(15)37(19)22(38)12-36-17-7-6-16(14-3-2-8-30-11-14)33-24(17)23-25(29)31-13-32-26(23)36/h1-8,11,13,15,18-19H,9-10,12H2,(H2,29,31,32)(H,34,35,39)/t15-,18-,19+/m1/s1
InChIKeyGEBCERMTIIGWMH-LZQZEXGQSA-N
XLogP3.41
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518284) is (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1nc(-c3cccnc3)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GEBCERMTIIGWMH-LZQZEXGQSA-N. The full InChI is InChI=1S/C27H22BrN9O2/c28-20-4-1-5-21(34-20)35-27(39)19-10-15-9-18(15)37(19)22(38)12-36-17-7-6-16(14-3-2-8-30-11-14)33-24(17)23-25(29)31-13-32-26(23)36/h1-8,11,13,15,18-19H,9-10,12H2,(H2,29,31,32)(H,34,35,39)/t15-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 584.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(13-amino-4-pyridin-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).