[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C27H29N5O4 — CID 155517181

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC2CCCN2C3=O)n(-c2ccccc2)n1
InChIInChI=1S/C27H29N5O4/c1-27(2,3)21-15-23(32(30-21)18-8-5-4-6-9-18)29-24(33)16-36-26(35)17-11-12-19-20(14-17)28-22-10-7-13-31(22)25(19)34/h4-6,8-9,11-12,14-15,22,28H,7,10,13,16H2,1-3H3,(H,29,33)
InChIKeyDSHDFXMPXMXYBZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.95
Rot. Bonds5

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 155517181) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID155517181
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC2CCCN2C3=O)n(-c2ccccc2)n1
InChIInChI=1S/C27H29N5O4/c1-27(2,3)21-15-23(32(30-21)18-8-5-4-6-9-18)29-24(33)16-36-26(35)17-11-12-19-20(14-17)28-22-10-7-13-31(22)25(19)34/h4-6,8-9,11-12,14-15,22,28H,7,10,13,16H2,1-3H3,(H,29,33)
InChIKeyDSHDFXMPXMXYBZ-UHFFFAOYSA-N
XLogP3.95
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 155517181) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC2CCCN2C3=O)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is DSHDFXMPXMXYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-27(2,3)21-15-23(32(30-21)18-8-5-4-6-9-18)29-24(33)16-36-26(35)17-11-12-19-20(14-17)28-22-10-7-13-31(22)25(19)34/h4-6,8-9,11-12,14-15,22,28H,7,10,13,16H2,1-3H3,(H,29,33).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 9-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 155517181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).