[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate

C23H29N5O3 — CID 122508397

IUPAC[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate
SMILESCC[C@H](OC(=O)NC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H29N5O3/c1-6-18(31-22(30)26-23(2,3)4)20-25-17-9-7-8-16(14-12-24-27(5)13-14)19(17)21(29)28(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,26,30)/t18-/m0/s1
InChIKeyYMKIPAMICLHFFW-SFHVURJKSA-N
MW423.52 g/mol
LogP4.11
Rot. Bonds5

About [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate

[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate (PubChem CID 122508397) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate
PubChem CID122508397
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate
SMILESCC[C@H](OC(=O)NC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H29N5O3/c1-6-18(31-22(30)26-23(2,3)4)20-25-17-9-7-8-16(14-12-24-27(5)13-14)19(17)21(29)28(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,26,30)/t18-/m0/s1
InChIKeyYMKIPAMICLHFFW-SFHVURJKSA-N
XLogP4.11
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate (CID 122508397) is [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate is CC[C@H](OC(=O)NC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate?
The InChIKey is YMKIPAMICLHFFW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-6-18(31-22(30)26-23(2,3)4)20-25-17-9-7-8-16(14-12-24-27(5)13-14)19(17)21(29)28(20)15-10-11-15/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,26,30)/t18-/m0/s1.
What are the key properties of [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate?
[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate has a molecular weight of 423.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate is sourced from PubChem (CID 122508397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).