(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 6729866

IUPAC(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C59H53N7O13/c60-57(71)61-25-7-8-37-15-23-46-45(32-37)59(56(70)64(46)58(72)76-35-38-13-19-43(20-14-38)66(73)74)49(54(68)63-28-26-62(27-29-63)34-39-16-24-47-48(33-39)78-36-77-47)51-55(69)79-52(41-11-5-2-6-12-41)50(40-9-3-1-4-10-40)65(51)53(59)42-17-21-44(22-18-42)75-31-30-67/h1-6,9-24,32-33,49-53,67H,25-31,34-36H2,(H3,60,61,71)/t49-,50-,51-,52+,53+,59-/m1/s1
InChIKeyLYXCFNUZOVDYSQ-XOPUVOMDSA-N
MW1068.11 g/mol
LogP6.06
Rot. Bonds13

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 6729866) has the molecular formula C59H53N7O13 and a molecular weight of 1068.11 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 CID6729866
Molecular FormulaC59H53N7O13
Molecular Weight1068.11 g/mol
Exact Mass1067.37
IUPAC Name(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C59H53N7O13/c60-57(71)61-25-7-8-37-15-23-46-45(32-37)59(56(70)64(46)58(72)76-35-38-13-19-43(20-14-38)66(73)74)49(54(68)63-28-26-62(27-29-63)34-39-16-24-47-48(33-39)78-36-77-47)51-55(69)79-52(41-11-5-2-6-12-41)50(40-9-3-1-4-10-40)65(51)53(59)42-17-21-44(22-18-42)75-31-30-67/h1-6,9-24,32-33,49-53,67H,25-31,34-36H2,(H3,60,61,71)/t49-,50-,51-,52+,53+,59-/m1/s1
InChIKeyLYXCFNUZOVDYSQ-XOPUVOMDSA-N
XLogP6.06
TPSA245.88 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.11
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 6729866) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 LYXCFNUZOVDYSQ-XOPUVOMDSA-N. The full InChI is InChI=1S/C59H53N7O13/c60-57(71)61-25-7-8-37-15-23-46-45(32-37)59(56(70)64(46)58(72)76-35-38-13-19-43(20-14-38)66(73)74)49(54(68)63-28-26-62(27-29-63)34-39-16-24-47-48(33-39)78-36-77-47)51-55(69)79-52(41-11-5-2-6-12-41)50(40-9-3-1-4-10-40)65(51)53(59)42-17-21-44(22-18-42)75-31-30-67/h1-6,9-24,32-33,49-53,67H,25-31,34-36H2,(H3,60,61,71)/t49-,50-,51-,52+,53+,59-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[4-(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 6729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).