tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C30H35F2N5O4S — CID 137480429

About tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 137480429) has the molecular formula C30H35F2N5O4S and a molecular weight of 599.70 g/mol. Its IUPAC name is tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 137480429
• Molecular Formula: C30H35F2N5O4S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.24
• IUPAC Name: tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CN(C(=O)OC(C)(C)C)CC(C5)C6(F)F)ccc4C3)sc2n1
• InChI: InChI=1S/C30H35F2N5O4S/c1-16-5-8-22-24(33)25(42-27(22)34-16)26(38)35-20-9-17-6-7-21(10-23(17)40-15-20)36-11-18-13-37(28(39)41-29(2,3)4)14-19(12-36)30(18,31)32/h5-8,10,18-20H,9,11-15,33H2,1-4H3,(H,35,38)
• InChIKey: MHCODOQAMDYRHJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 137480429) is tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CN(C(=O)OC(C)(C)C)CC(C5)C6(F)F)ccc4C3)sc2n1.

What is the InChIKey of tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is MHCODOQAMDYRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O4S/c1-16-5-8-22-24(33)25(42-27(22)34-16)26(38)35-20-9-17-6-7-21(10-23(17)40-15-20)36-11-18-13-37(28(39)41-29(2,3)4)14-19(12-36)30(18,31)32/h5-8,10,18-20H,9,11-15,33H2,1-4H3,(H,35,38).

What are the key properties of tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 599.70 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 137480429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).