N-[(5-amino-2,2-dimethyl-3,4-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

C45H53N7O5S — CID 167047423

About N-[(5-amino-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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 167047423) has the molecular formula C45H53N7O5S and a molecular weight of 804.03 g/mol. Its IUPAC name is N-[(5-amino-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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: 167047423
• Molecular Formula: C45H53N7O5S
• Molecular Weight: 804.03 g/mol
• Exact Mass: 803.38
• IUPAC Name: N-[(5-amino-2,2-dimethyl-3,4-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)OC(C)(C)CN5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C45H53N7O5S/c1-28(2)34-8-5-6-9-35(34)38-10-7-17-52(38)31-24-45(25-31)14-18-51(19-15-45)30-11-12-36(39(21-30)56-32-20-29-13-16-47-42(29)48-26-32)43(53)50-58(54,55)33-22-37(46)41-40(23-33)57-44(3,4)27-49-41/h5-6,8-9,11-13,16,20-23,26,28,31,38,49H,7,10,14-15,17-19,24-25,27,46H2,1-4H3,(H,47,48)(H,50,53)/t38-/m0/s1
• InChIKey: WMKJEDMQFMEQSA-LHEWISCISA-N
• XLogP: 8.35
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.03
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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 167047423) is N-[(5-amino-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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)OC(C)(C)CN5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[(5-amino-2,2-dimethyl-3,4-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 WMKJEDMQFMEQSA-LHEWISCISA-N. The full InChI is InChI=1S/C45H53N7O5S/c1-28(2)34-8-5-6-9-35(34)38-10-7-17-52(38)31-24-45(25-31)14-18-51(19-15-45)30-11-12-36(39(21-30)56-32-20-29-13-16-47-42(29)48-26-32)43(53)50-58(54,55)33-22-37(46)41-40(23-33)57-44(3,4)27-49-41/h5-6,8-9,11-13,16,20-23,26,28,31,38,49H,7,10,14-15,17-19,24-25,27,46H2,1-4H3,(H,47,48)(H,50,53)/t38-/m0/s1.

What are the key properties of N-[(5-amino-2,2-dimethyl-3,4-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-2,2-dimethyl-3,4-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 804.03 g/mol, XLogP of 8.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-amino-2,2-dimethyl-3,4-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 167047423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).