tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate

C41H47N5O4 — CID 170432961

About tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 170432961) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 170432961
• Molecular Formula: C41H47N5O4
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.36
• IUPAC Name: tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
• SMILES: C[C@H]1CC2(CC[C@@H]1Nc1ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C41H47N5O4/c1-28-23-41(26-46(27-41)39(47)50-40(2,3)4)21-20-34(28)42-31-16-17-32-35(22-31)45(5)44-37(32)33-18-19-36(48-24-29-12-8-6-9-13-29)43-38(33)49-25-30-14-10-7-11-15-30/h6-19,22,28,34,42H,20-21,23-27H2,1-5H3/t28-,34-/m0/s1
• InChIKey: OZDGLYAOCVFZBT-GVYVVWIYSA-N
• XLogP: 8.63
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate (CID 170432961) is tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate is C[C@H]1CC2(CC[C@@H]1Nc1ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c1)CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate?

The InChIKey is OZDGLYAOCVFZBT-GVYVVWIYSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-28-23-41(26-46(27-41)39(47)50-40(2,3)4)21-20-34(28)42-31-16-17-32-35(22-31)45(5)44-37(32)33-18-19-36(48-24-29-12-8-6-9-13-29)43-38(33)49-25-30-14-10-7-11-15-30/h6-19,22,28,34,42H,20-21,23-27H2,1-5H3/t28-,34-/m0/s1.

What are the key properties of tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate?

tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 673.86 g/mol, XLogP of 8.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 170432961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).