methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate

C27H34N2O5S — CID 75358082

IUPACmethyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C27H34N2O5S/c1-16(23(30)27-13-17-9-18(14-27)11-19(10-17)15-27)35-26-28-22-12-20(25(32)34-3)5-6-21(22)24(31)29(26)7-4-8-33-2/h5-6,12,16-19H,4,7-11,13-15H2,1-3H3
InChIKeyZMHBFXNBAHITDZ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.49
Rot. Bonds9

About methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 75358082) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID75358082
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Namemethyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C27H34N2O5S/c1-16(23(30)27-13-17-9-18(14-27)11-19(10-17)15-27)35-26-28-22-12-20(25(32)34-3)5-6-21(22)24(31)29(26)7-4-8-33-2/h5-6,12,16-19H,4,7-11,13-15H2,1-3H3
InChIKeyZMHBFXNBAHITDZ-UHFFFAOYSA-N
XLogP4.49
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate (CID 75358082) is methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate is COCCCn1c(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is ZMHBFXNBAHITDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-16(23(30)27-13-17-9-18(14-27)11-19(10-17)15-27)35-26-28-22-12-20(25(32)34-3)5-6-21(22)24(31)29(26)7-4-8-33-2/h5-6,12,16-19H,4,7-11,13-15H2,1-3H3.
What are the key properties of methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 75358082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).