(4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C59H53N7O13 — CID 5148847

About (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 5148847) has the molecular formula C59H53N7O13 and a molecular weight of 1068.11 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 5148847
• Molecular Formula: C59H53N7O13
• Molecular Weight: 1068.11 g/mol
• Exact Mass: 1067.37
• IUPAC Name: (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)C1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1cccc(OCCO)c1
• InChI: InChI=1S/C59H53N7O13/c60-57(71)61-24-8-9-37-18-22-46-45(31-37)59(56(70)64(46)58(72)76-35-38-16-20-43(21-17-38)66(73)74)49(54(68)63-27-25-62(26-28-63)34-39-19-23-47-48(32-39)78-36-77-47)51-55(69)79-52(41-12-5-2-6-13-41)50(40-10-3-1-4-11-40)65(51)53(59)42-14-7-15-44(33-42)75-30-29-67/h1-7,10-23,31-33,49-53,67H,24-30,34-36H2,(H3,60,61,71)
• InChIKey: MQFZKHBVMZKMPP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 245.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.11
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 5148847) is (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is NC(=O)NCC#Cc1ccc2c(c1)C1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is MQFZKHBVMZKMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N7O13/c60-57(71)61-24-8-9-37-18-22-46-45(31-37)59(56(70)64(46)58(72)76-35-38-16-20-43(21-17-38)66(73)74)49(54(68)63-27-25-62(26-28-63)34-39-19-23-47-48(32-39)78-36-77-47)51-55(69)79-52(41-12-5-2-6-13-41)50(40-10-3-1-4-11-40)65(51)53(59)42-14-7-15-44(33-42)75-30-29-67/h1-7,10-23,31-33,49-53,67H,24-30,34-36H2,(H3,60,61,71).

What are the key properties of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 1068.11 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 5148847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).