methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate

C22H27N5O2 — CID 135838302

IUPACmethyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(Nc4nnnn42)[C@H](C2CCCCC2)CCC3)cc1
InChIInChI=1S/C22H27N5O2/c1-29-21(28)16-12-10-15(11-13-16)20-18-9-5-8-17(14-6-3-2-4-7-14)19(18)23-22-24-25-26-27(20)22/h10-14,17,20H,2-9H2,1H3,(H,23,24,26)/t17-,20+/m0/s1
InChIKeyUNSZUPWZLXBDQR-FXAWDEMLSA-N
MW393.49 g/mol
LogP4.11
Rot. Bonds3

About methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate

methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate (PubChem CID 135838302) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate
PubChem CID135838302
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Namemethyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(Nc4nnnn42)[C@H](C2CCCCC2)CCC3)cc1
InChIInChI=1S/C22H27N5O2/c1-29-21(28)16-12-10-15(11-13-16)20-18-9-5-8-17(14-6-3-2-4-7-14)19(18)23-22-24-25-26-27(20)22/h10-14,17,20H,2-9H2,1H3,(H,23,24,26)/t17-,20+/m0/s1
InChIKeyUNSZUPWZLXBDQR-FXAWDEMLSA-N
XLogP4.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate?
The IUPAC name of methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate (CID 135838302) is methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate is COC(=O)c1ccc([C@@H]2C3=C(Nc4nnnn42)[C@H](C2CCCCC2)CCC3)cc1.
What is the InChIKey of methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate?
The InChIKey is UNSZUPWZLXBDQR-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-29-21(28)16-12-10-15(11-13-16)20-18-9-5-8-17(14-6-3-2-4-7-14)19(18)23-22-24-25-26-27(20)22/h10-14,17,20H,2-9H2,1H3,(H,23,24,26)/t17-,20+/m0/s1.
What are the key properties of methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate?
methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate has a molecular weight of 393.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate is sourced from PubChem (CID 135838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).