tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate

C22H27N5O3 — CID 131742246

IUPACtert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C22H27N5O3/c1-13(24-21(29)30-22(2,3)4)19-25-17-8-6-7-16(14-11-23-26(5)12-14)18(17)20(28)27(19)15-9-10-15/h6-8,11-13,15H,9-10H2,1-5H3,(H,24,29)/t13-/m0/s1
InChIKeyKSSMFJUNXUKLDF-ZDUSSCGKSA-N
MW409.49 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 131742246) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID131742246
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C22H27N5O3/c1-13(24-21(29)30-22(2,3)4)19-25-17-8-6-7-16(14-11-23-26(5)12-14)18(17)20(28)27(19)15-9-10-15/h6-8,11-13,15H,9-10H2,1-5H3,(H,24,29)/t13-/m0/s1
InChIKeyKSSMFJUNXUKLDF-ZDUSSCGKSA-N
XLogP3.72
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl] N-tert-butylcarbamate
CID 122508397
tert-butyl-[1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 122654983
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
CID 122651860
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
tert-butyl N-[(1R)-1-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 99839688
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701
tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
CID 90200554
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 131742246) is tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is KSSMFJUNXUKLDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-13(24-21(29)30-22(2,3)4)19-25-17-8-6-7-16(14-11-23-26(5)12-14)18(17)20(28)27(19)15-9-10-15/h6-8,11-13,15H,9-10H2,1-5H3,(H,24,29)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-cyclopropyl-5-(1-methylpyrazol-4-yl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 131742246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).