4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C61H70N10O11S — CID 168956254

About 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 168956254) has the molecular formula C61H70N10O11S and a molecular weight of 1151.36 g/mol. Its IUPAC name is 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 168956254
• Molecular Formula: C61H70N10O11S
• Molecular Weight: 1151.36 g/mol
• Exact Mass: 1150.49
• IUPAC Name: 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CC(C)Oc1ccccc1[C@@H]1CN(c2ccnc3c2OCCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C61H70N10O11S/c1-37(2)81-53-8-4-3-6-43(53)52-34-68(48-12-19-62-45-7-5-24-79-57(45)48)22-23-69(52)41-32-61(33-41)16-20-67(21-17-61)40-9-10-44(49(29-40)70-47-15-27-78-36-55(47)82-60-51(70)28-39-11-18-63-58(39)65-60)59(72)66-83(75,76)42-30-50(71(73)74)56-54(31-42)80-35-46(64-56)38-13-25-77-26-14-38/h3-4,6,8-12,18-19,28-31,37-38,41,46-47,52,55,64H,5,7,13-17,20-27,32-36H2,1-2H3,(H,63,65)(H,66,72)/t46-,47-,52-,55-/m0/s1
• InChIKey: HGWITQFRGDJOFN-RSKKHOGKSA-N
• XLogP: 8.70
• TPSA: 228.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.36
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 168956254) is 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(C)Oc1ccccc1[C@@H]1CN(c2ccnc3c2OCCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is HGWITQFRGDJOFN-RSKKHOGKSA-N. The full InChI is InChI=1S/C61H70N10O11S/c1-37(2)81-53-8-4-3-6-43(53)52-34-68(48-12-19-62-45-7-5-24-79-57(45)48)22-23-69(52)41-32-61(33-41)16-20-67(21-17-61)40-9-10-44(49(29-40)70-47-15-27-78-36-55(47)82-60-51(70)28-39-11-18-63-58(39)65-60)59(72)66-83(75,76)42-30-50(71(73)74)56-54(31-42)80-35-46(64-56)38-13-25-77-26-14-38/h3-4,6,8-12,18-19,28-31,37-38,41,46-47,52,55,64H,5,7,13-17,20-27,32-36H2,1-2H3,(H,63,65)(H,66,72)/t46-,47-,52-,55-/m0/s1.

What are the key properties of 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1151.36 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 168956254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).