tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

C18H26N6O2 — CID 122700011

IUPACtert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(-n3nc(N)nc3N)cc2CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)21-13-7-4-11-6-9-14(10-12(11)5-8-13)24-16(20)22-15(19)23-24/h6,9-10,13H,4-5,7-8H2,1-3H3,(H,21,25)(H4,19,20,22,23)/t13-/m0/s1
InChIKeyKBGKBQLBAXZVCI-ZDUSSCGKSA-N
MW358.45 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (PubChem CID 122700011) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
PubChem CID122700011
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Nametert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(-n3nc(N)nc3N)cc2CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)21-13-7-4-11-6-9-14(10-12(11)5-8-13)24-16(20)22-15(19)23-24/h6,9-10,13H,4-5,7-8H2,1-3H3,(H,21,25)(H4,19,20,22,23)/t13-/m0/s1
InChIKeyKBGKBQLBAXZVCI-ZDUSSCGKSA-N
XLogP2.20
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 44610067
tert-butyl N-[(7S)-3-[[5-amino-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 46843637
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 44610011
tert-butyl N-(4-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)carbamate
CID 130120349
tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 44609758
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopropyl]carbamate
CID 107237938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (CID 122700011) is tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2ccc(-n3nc(N)nc3N)cc2CC1.
What is the InChIKey of tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?
The InChIKey is KBGKBQLBAXZVCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)21-13-7-4-11-6-9-14(10-12(11)5-8-13)24-16(20)22-15(19)23-24/h6,9-10,13H,4-5,7-8H2,1-3H3,(H,21,25)(H4,19,20,22,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?
tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate has a molecular weight of 358.45 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is sourced from PubChem (CID 122700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).