tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate

C18H28N4O4 — CID 129417699

IUPACtert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate
SMILESCn1nc2c(cc1=O)C[C@H](C(=O)NCCCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-9-5-8-19-16(24)12-6-7-14-13(10-12)11-15(23)22(4)21-14/h11-12H,5-10H2,1-4H3,(H,19,24)(H,20,25)/t12-/m1/s1
InChIKeyRKZSTRNRRUYLML-GFCCVEGCSA-N
MW364.45 g/mol
LogP0.92
Rot. Bonds5

About tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate (PubChem CID 129417699) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate
PubChem CID129417699
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate
SMILESCn1nc2c(cc1=O)C[C@H](C(=O)NCCCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-9-5-8-19-16(24)12-6-7-14-13(10-12)11-15(23)22(4)21-14/h11-12H,5-10H2,1-4H3,(H,19,24)(H,20,25)/t12-/m1/s1
InChIKeyRKZSTRNRRUYLML-GFCCVEGCSA-N
XLogP0.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate (CID 129417699) is tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate is Cn1nc2c(cc1=O)C[C@H](C(=O)NCCCNC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate?
The InChIKey is RKZSTRNRRUYLML-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-9-5-8-19-16(24)12-6-7-14-13(10-12)11-15(23)22(4)21-14/h11-12H,5-10H2,1-4H3,(H,19,24)(H,20,25)/t12-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 129417699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).