About tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate (PubChem CID 86605657) has the molecular formula C29H35N7O3
and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate |
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| PubChem CID | 86605657 |
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| Molecular Formula | C29H35N7O3 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate |
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| SMILES | Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(-c4nnn(CC(N)=O)n4)cc23)cc1 |
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| InChI | InChI=1S/C29H35N7O3/c1-17(2)13-24-22(15-31-28(38)39-29(4,5)6)26(19-9-7-18(3)8-10-19)21-14-20(11-12-23(21)32-24)27-33-35-36(34-27)16-25(30)37/h7-12,14,17H,13,15-16H2,1-6H3,(H2,30,37)(H,31,38) |
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| InChIKey | VZTDZKBPPMISPN-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 137.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate (CID 86605657) is tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(-c4nnn(CC(N)=O)n4)cc23)cc1.
What is the InChIKey of tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The InChIKey is VZTDZKBPPMISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-17(2)13-24-22(15-31-28(38)39-29(4,5)6)26(19-9-7-18(3)8-10-19)21-14-20(11-12-23(21)32-24)27-33-35-36(34-27)16-25(30)37/h7-12,14,17H,13,15-16H2,1-6H3,(H2,30,37)(H,31,38).
What are the key properties of tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate has a molecular weight of 529.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 86605657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).