N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C26H28ClN5O4 — CID 118472155

About N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 118472155) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 118472155
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: O=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)[C@H](CC3CC3)NC(=O)c3cnc4c(c3)CCN4)C2)O1
• InChI: InChI=1S/C26H28ClN5O4/c27-18-4-5-20-19(12-18)26(36-25(35)31-20)7-1-9-32(14-26)24(34)21(10-15-2-3-15)30-23(33)17-11-16-6-8-28-22(16)29-13-17/h4-5,11-13,15,21H,1-3,6-10,14H2,(H,28,29)(H,30,33)(H,31,35)/t21-,26-/m0/s1
• InChIKey: QPSLYJASCNVSNX-LVXARBLLSA-N
• XLogP: 3.68
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 118472155) is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is O=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)[C@H](CC3CC3)NC(=O)c3cnc4c(c3)CCN4)C2)O1.

What is the InChIKey of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is QPSLYJASCNVSNX-LVXARBLLSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c27-18-4-5-20-19(12-18)26(36-25(35)31-20)7-1-9-32(14-26)24(34)21(10-15-2-3-15)30-23(33)17-11-16-6-8-28-22(16)29-13-17/h4-5,11-13,15,21H,1-3,6-10,14H2,(H,28,29)(H,30,33)(H,31,35)/t21-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 118472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).