tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

C34H42N8O2 — CID 86653011

About tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (PubChem CID 86653011) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
• PubChem CID: 86653011
• Molecular Formula: C34H42N8O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.34
• IUPAC Name: tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCc2ccc(Nc3nc(N)n(-c4cc(C56C=CC(=CC5)CC6)c5c(n4)CCCN5)n3)cc2CC1
• InChI: InChI=1S/C34H42N8O2/c1-33(2,3)44-32(43)38-24-9-6-22-7-11-25(19-23(22)8-10-24)37-31-40-30(35)42(41-31)28-20-26(29-27(39-28)5-4-18-36-29)34-15-12-21(13-16-34)14-17-34/h7,11-13,15,19-20,24,36H,4-6,8-10,14,16-18H2,1-3H3,(H,38,43)(H3,35,37,40,41)/t24-,34?/m0/s1
• InChIKey: SRYKSXAIQWGZRQ-MKRZTQLASA-N
• XLogP: 6.04
• TPSA: 132.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (CID 86653011) is tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2ccc(Nc3nc(N)n(-c4cc(C56C=CC(=CC5)CC6)c5c(n4)CCCN5)n3)cc2CC1.

What is the InChIKey of tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The InChIKey is SRYKSXAIQWGZRQ-MKRZTQLASA-N. The full InChI is InChI=1S/C34H42N8O2/c1-33(2,3)44-32(43)38-24-9-6-22-7-11-25(19-23(22)8-10-24)37-31-40-30(35)42(41-31)28-20-26(29-27(39-28)5-4-18-36-29)34-15-12-21(13-16-34)14-17-34/h7,11-13,15,19-20,24,36H,4-6,8-10,14,16-18H2,1-3H3,(H,38,43)(H3,35,37,40,41)/t24-,34?/m0/s1.

What are the key properties of tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 6.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-3-[[5-amino-1-[4-(1-bicyclo[2.2.2]octa-2,4-dienyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is sourced from PubChem (CID 86653011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).