(3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine

C47H52N10O2 — CID 167503181

About (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine

(3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine (PubChem CID 167503181) has the molecular formula C47H52N10O2 and a molecular weight of 789.00 g/mol. Its IUPAC name is (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine.

Molecular Properties

• Compound Name: (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine
• PubChem CID: 167503181
• Molecular Formula: C47H52N10O2
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.43
• IUPAC Name: (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine
• SMILES: CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@@H]1C[C@H]2CC(C3CCCC(Nc4ccc5c(n4)OCc4cc(-n6cccn6)ccc4-5)C[C@H]3NC)[C@@H](C1)N2
• InChI: InChI=1S/C47H52N10O2/c1-3-55(45-16-14-40-37-12-10-34(57-20-6-18-50-57)22-30(37)28-59-47(40)54-45)35-23-32-24-41(43(26-35)51-32)38-8-4-7-31(25-42(38)48-2)52-44-15-13-39-36-11-9-33(56-19-5-17-49-56)21-29(36)27-58-46(39)53-44/h5-6,9-22,31-32,35,38,41-43,48,51H,3-4,7-8,23-28H2,1-2H3,(H,52,53)/t31?,32-,35+,38?,41?,42+,43+/m0/s1
• InChIKey: WBNZZZISFSXIQE-URTIENNUSA-N
• XLogP: 7.56
• TPSA: 119.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?

The IUPAC name of (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine (CID 167503181) is (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine.

What is the SMILES notation for (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?

The canonical SMILES for (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@@H]1C[C@H]2CC(C3CCCC(Nc4ccc5c(n4)OCc4cc(-n6cccn6)ccc4-5)C[C@H]3NC)[C@@H](C1)N2.

What is the InChIKey of (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?

The InChIKey is WBNZZZISFSXIQE-URTIENNUSA-N. The full InChI is InChI=1S/C47H52N10O2/c1-3-55(45-16-14-40-37-12-10-34(57-20-6-18-50-57)22-30(37)28-59-47(40)54-45)35-23-32-24-41(43(26-35)51-32)38-8-4-7-31(25-42(38)48-2)52-44-15-13-39-36-11-9-33(56-19-5-17-49-56)21-29(36)27-58-46(39)53-44/h5-6,9-22,31-32,35,38,41-43,48,51H,3-4,7-8,23-28H2,1-2H3,(H,52,53)/t31?,32-,35+,38?,41?,42+,43+/m0/s1.

What are the key properties of (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?

(3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine has a molecular weight of 789.00 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(1R,3R,5R)-3-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-8-azabicyclo[3.2.1]octan-6-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine is sourced from PubChem (CID 167503181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).