methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate

C28H31N3O5 — CID 137239823

IUPACmethyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C28H31N3O5/c1-17(14-23-29-25-18(2)6-4-9-22(25)27(34)30-23)15-24(32)31-12-10-19(11-13-31)26(33)20-7-5-8-21(16-20)28(35)36-3/h4-9,16-17,19H,10-15H2,1-3H3,(H,29,30,34)/t17-/m0/s1
InChIKeyMOMSZDNLTDTPMD-KRWDZBQOSA-N
MW489.57 g/mol
LogP3.71
Rot. Bonds7

About methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate

methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate (PubChem CID 137239823) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate
PubChem CID137239823
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Namemethyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C28H31N3O5/c1-17(14-23-29-25-18(2)6-4-9-22(25)27(34)30-23)15-24(32)31-12-10-19(11-13-31)26(33)20-7-5-8-21(16-20)28(35)36-3/h4-9,16-17,19H,10-15H2,1-3H3,(H,29,30,34)/t17-/m0/s1
InChIKeyMOMSZDNLTDTPMD-KRWDZBQOSA-N
XLogP3.71
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate?
The IUPAC name of methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate (CID 137239823) is methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate?
The canonical SMILES for methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate is COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate?
The InChIKey is MOMSZDNLTDTPMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-17(14-23-29-25-18(2)6-4-9-22(25)27(34)30-23)15-24(32)31-12-10-19(11-13-31)26(33)20-7-5-8-21(16-20)28(35)36-3/h4-9,16-17,19H,10-15H2,1-3H3,(H,29,30,34)/t17-/m0/s1.
What are the key properties of methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate?
methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate is sourced from PubChem (CID 137239823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).