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

C55H49N9O11 — CID 5148788

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

(4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 5148788) has the molecular formula C55H49N9O11 and a molecular weight of 1012.05 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 5148788
• Molecular Formula: C55H49N9O11
• Molecular Weight: 1012.05 g/mol
• Exact Mass: 1011.36
• IUPAC Name: (4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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(c3ncccn3)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1
• InChI: InChI=1S/C55H49N9O11/c56-52(69)57-24-7-9-35-16-23-43-42(33-35)55(51(68)62(43)54(70)74-34-36-14-19-40(20-15-36)64(71)72)44(49(66)60-27-29-61(30-28-60)53-58-25-8-26-59-53)46-50(67)75-47(38-12-5-2-6-13-38)45(37-10-3-1-4-11-37)63(46)48(55)39-17-21-41(22-18-39)73-32-31-65/h1-6,8,10-23,25-26,33,44-48,65H,24,27-32,34H2,(H3,56,57,69)
• InChIKey: GQRYFXLTZMZYEX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 253.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.05
LogP ≤ 5	5.13
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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 5148788) is (4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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(c3ncccn3)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1.

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

The InChIKey is GQRYFXLTZMZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N9O11/c56-52(69)57-24-7-9-35-16-23-43-42(33-35)55(51(68)62(43)54(70)74-34-36-14-19-40(20-15-36)64(71)72)44(49(66)60-27-29-61(30-28-60)53-58-25-8-26-59-53)46-50(67)75-47(38-12-5-2-6-13-38)45(37-10-3-1-4-11-37)63(46)48(55)39-17-21-41(22-18-39)73-32-31-65/h1-6,8,10-23,25-26,33,44-48,65H,24,27-32,34H2,(H3,56,57,69).

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

(4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 1012.05 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 5148788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).