N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H60N8O6S — CID 167047536

About N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 167047536) has the molecular formula C49H60N8O6S and a molecular weight of 889.14 g/mol. Its IUPAC name is N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 167047536
• Molecular Formula: C49H60N8O6S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.44
• IUPAC Name: N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(N)c5c(c4)OCC(C)(CN4CCOCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C49H60N8O6S/c1-32(2)38-7-4-5-8-39(38)42-9-6-16-57(42)35-27-49(28-35)13-17-56(18-14-49)34-10-11-40(43(24-34)63-36-23-33-12-15-51-46(33)52-29-36)47(58)54-64(59,60)37-25-41(50)45-44(26-37)62-31-48(3,53-45)30-55-19-21-61-22-20-55/h4-5,7-8,10-12,15,23-26,29,32,35,42,53H,6,9,13-14,16-22,27-28,30-31,50H2,1-3H3,(H,51,52)(H,54,58)/t42-,48?/m0/s1
• InChIKey: CBUHMWSTOVECIG-NAHYDDOLSA-N
• XLogP: 7.66
• TPSA: 167.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 167047536) is N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(N)c5c(c4)OCC(C)(CN4CCOCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CBUHMWSTOVECIG-NAHYDDOLSA-N. The full InChI is InChI=1S/C49H60N8O6S/c1-32(2)38-7-4-5-8-39(38)42-9-6-16-57(42)35-27-49(28-35)13-17-56(18-14-49)34-10-11-40(43(24-34)63-36-23-33-12-15-51-46(33)52-29-36)47(58)54-64(59,60)37-25-41(50)45-44(26-37)62-31-48(3,53-45)30-55-19-21-61-22-20-55/h4-5,7-8,10-12,15,23-26,29,32,35,42,53H,6,9,13-14,16-22,27-28,30-31,50H2,1-3H3,(H,51,52)(H,54,58)/t42-,48?/m0/s1.

What are the key properties of N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 889.14 g/mol, XLogP of 7.66, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-amino-3-methyl-3-(morpholin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 167047536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).