tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate

C22H34N4O3 — CID 126545730

IUPACtert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc(c3)C(N)CCCCCNC(=O)[C@@H]2C1
InChIInChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)25-12-13-26-17-9-7-8-16(14-17)18(23)10-5-4-6-11-24-20(27)19(26)15-25/h7-9,14,18-19H,4-6,10-13,15,23H2,1-3H3,(H,24,27)/t18?,19-/m0/s1
InChIKeyHTECHWZLPCVCRL-GGYWPGCISA-N
MW402.54 g/mol
LogP2.80
Rot. Bonds

About tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate

tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate (PubChem CID 126545730) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
PubChem CID126545730
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc(c3)C(N)CCCCCNC(=O)[C@@H]2C1
InChIInChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)25-12-13-26-17-9-7-8-16(14-17)18(23)10-5-4-6-11-24-20(27)19(26)15-25/h7-9,14,18-19H,4-6,10-13,15,23H2,1-3H3,(H,24,27)/t18?,19-/m0/s1
InChIKeyHTECHWZLPCVCRL-GGYWPGCISA-N
XLogP2.80
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate with MolForge

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Related Compounds

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CID 146651982
tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545950
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CID 97111995
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tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate (CID 126545730) is tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cccc(c3)C(N)CCCCCNC(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The InChIKey is HTECHWZLPCVCRL-GGYWPGCISA-N. The full InChI is InChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)25-12-13-26-17-9-7-8-16(14-17)18(23)10-5-4-6-11-24-20(27)19(26)15-25/h7-9,14,18-19H,4-6,10-13,15,23H2,1-3H3,(H,24,27)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate is sourced from PubChem (CID 126545730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).