1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid

C37H33N5O5 — CID 90054305

IUPAC1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCCC5C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C37H33N5O5/c1-21-26(4-2-5-30(21)42-16-17-47-32-18-25(22-7-8-22)13-14-27(32)36(42)44)33-28-19-29(40-34(28)39-20-38-33)23-9-11-24(12-10-23)35(43)41-15-3-6-31(41)37(45)46/h2,4-5,9-14,18-20,22,31H,3,6-8,15-17H2,1H3,(H,45,46)(H,38,39,40)
InChIKeyKUFGLJZVEAAWRL-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.21
Rot. Bonds6

About 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid

1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90054305) has the molecular formula C37H33N5O5 and a molecular weight of 627.70 g/mol. Its IUPAC name is 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90054305
Molecular FormulaC37H33N5O5
Molecular Weight627.70 g/mol
Exact Mass627.25
IUPAC Name1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCCC5C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C37H33N5O5/c1-21-26(4-2-5-30(21)42-16-17-47-32-18-25(22-7-8-22)13-14-27(32)36(42)44)33-28-19-29(40-34(28)39-20-38-33)23-9-11-24(12-10-23)35(43)41-15-3-6-31(41)37(45)46/h2,4-5,9-14,18-20,22,31H,3,6-8,15-17H2,1H3,(H,45,46)(H,38,39,40)
InChIKeyKUFGLJZVEAAWRL-UHFFFAOYSA-N
XLogP6.21
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90054305) is 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCCC5C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KUFGLJZVEAAWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O5/c1-21-26(4-2-5-30(21)42-16-17-47-32-18-25(22-7-8-22)13-14-27(32)36(42)44)33-28-19-29(40-34(28)39-20-38-33)23-9-11-24(12-10-23)35(43)41-15-3-6-31(41)37(45)46/h2,4-5,9-14,18-20,22,31H,3,6-8,15-17H2,1H3,(H,45,46)(H,38,39,40).
What are the key properties of 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 627.70 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90054305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).