N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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

C51H63N7O6S — CID 167047428

About N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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 167047428) has the molecular formula C51H63N7O6S and a molecular weight of 902.17 g/mol. Its IUPAC name is N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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: 167047428
• Molecular Formula: C51H63N7O6S
• Molecular Weight: 902.17 g/mol
• Exact Mass: 901.46
• IUPAC Name: N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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)(COC4CCCCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C51H63N7O6S/c1-33(2)40-12-7-8-13-41(40)44-14-9-21-58(44)36-28-51(29-36)18-22-57(23-19-51)35-15-16-42(45(25-35)64-38-24-34-17-20-53-48(34)54-30-38)49(59)56-65(60,61)39-26-43(52)47-46(27-39)63-32-50(3,55-47)31-62-37-10-5-4-6-11-37/h7-8,12-13,15-17,20,24-27,30,33,36-37,44,55H,4-6,9-11,14,18-19,21-23,28-29,31-32,52H2,1-3H3,(H,53,54)(H,56,59)/t44-,50?/m0/s1
• InChIKey: ADONYYJJWZXYHL-SDKLCPAFSA-N
• XLogP: 9.68
• TPSA: 164.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.17
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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 167047428) is N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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)(COC4CCCCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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 ADONYYJJWZXYHL-SDKLCPAFSA-N. The full InChI is InChI=1S/C51H63N7O6S/c1-33(2)40-12-7-8-13-41(40)44-14-9-21-58(44)36-28-51(29-36)18-22-57(23-19-51)35-15-16-42(45(25-35)64-38-24-34-17-20-53-48(34)54-30-38)49(59)56-65(60,61)39-26-43(52)47-46(27-39)63-32-50(3,55-47)31-62-37-10-5-4-6-11-37/h7-8,12-13,15-17,20,24-27,30,33,36-37,44,55H,4-6,9-11,14,18-19,21-23,28-29,31-32,52H2,1-3H3,(H,53,54)(H,56,59)/t44-,50?/m0/s1.

What are the key properties of N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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-(cyclohexyloxymethyl)-3-methyl-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 902.17 g/mol, XLogP of 9.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-amino-3-(cyclohexyloxymethyl)-3-methyl-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 167047428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).