tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate

C26H27N3O3 — CID 136828255

IUPACtert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
SMILESC#CCN(c1ccc(C(=O)OC(C)(C)C)cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C26H27N3O3/c1-6-13-29(19-10-7-17(8-11-19)25(31)32-26(3,4)5)23-12-9-18-14-22-21(15-20(18)23)24(30)28-16(2)27-22/h1,7-8,10-11,14-15,23H,9,12-13H2,2-5H3,(H,27,28,30)/t23-/m0/s1
InChIKeyLDMKTYMKCCDSSR-QHCPKHFHSA-N
MW429.52 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate

tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate (PubChem CID 136828255) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
PubChem CID136828255
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
SMILESC#CCN(c1ccc(C(=O)OC(C)(C)C)cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C26H27N3O3/c1-6-13-29(19-10-7-17(8-11-19)25(31)32-26(3,4)5)23-12-9-18-14-22-21(15-20(18)23)24(30)28-16(2)27-22/h1,7-8,10-11,14-15,23H,9,12-13H2,2-5H3,(H,27,28,30)/t23-/m0/s1
InChIKeyLDMKTYMKCCDSSR-QHCPKHFHSA-N
XLogP4.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?
The IUPAC name of tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate (CID 136828255) is tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate is C#CCN(c1ccc(C(=O)OC(C)(C)C)cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?
The InChIKey is LDMKTYMKCCDSSR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-6-13-29(19-10-7-17(8-11-19)25(31)32-26(3,4)5)23-12-9-18-14-22-21(15-20(18)23)24(30)28-16(2)27-22/h1,7-8,10-11,14-15,23H,9,12-13H2,2-5H3,(H,27,28,30)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?
tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate is sourced from PubChem (CID 136828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).