(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide

C52H49N7O7 — CID 6732487

IUPAC(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C52H49N7O7/c1-34(35-15-5-2-6-16-35)55-51(64)58-41-24-12-11-23-40(41)52(49(58)63)42(47(61)56-27-29-57(30-28-56)50-53-25-14-26-54-50)44-48(62)66-45(37-19-9-4-10-20-37)43(36-17-7-3-8-18-36)59(44)46(52)38-21-13-22-39(33-38)65-32-31-60/h2-26,33-34,42-46,60H,27-32H2,1H3,(H,55,64)/t34-,42-,43-,44-,45+,46+,52-/m1/s1
InChIKeyUWUNNNDCRATFOS-AXAMZPDUSA-N
MW884.01 g/mol
LogP6.33
Rot. Bonds10

About (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide

(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide (PubChem CID 6732487) has the molecular formula C52H49N7O7 and a molecular weight of 884.01 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide.

Molecular Properties

Compound Name(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide
PubChem CID6732487
Molecular FormulaC52H49N7O7
Molecular Weight884.01 g/mol
Exact Mass883.37
IUPAC Name(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C52H49N7O7/c1-34(35-15-5-2-6-16-35)55-51(64)58-41-24-12-11-23-40(41)52(49(58)63)42(47(61)56-27-29-57(30-28-56)50-53-25-14-26-54-50)44-48(62)66-45(37-19-9-4-10-20-37)43(36-17-7-3-8-18-36)59(44)46(52)38-21-13-22-39(33-38)65-32-31-60/h2-26,33-34,42-46,60H,27-32H2,1H3,(H,55,64)/t34-,42-,43-,44-,45+,46+,52-/m1/s1
InChIKeyUWUNNNDCRATFOS-AXAMZPDUSA-N
XLogP6.33
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.01
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide?
The IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide (CID 6732487) is (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide.
What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide?
The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide?
The InChIKey is UWUNNNDCRATFOS-AXAMZPDUSA-N. The full InChI is InChI=1S/C52H49N7O7/c1-34(35-15-5-2-6-16-35)55-51(64)58-41-24-12-11-23-40(41)52(49(58)63)42(47(61)56-27-29-57(30-28-56)50-53-25-14-26-54-50)44-48(62)66-45(37-19-9-4-10-20-37)43(36-17-7-3-8-18-36)59(44)46(52)38-21-13-22-39(33-38)65-32-31-60/h2-26,33-34,42-46,60H,27-32H2,1H3,(H,55,64)/t34-,42-,43-,44-,45+,46+,52-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide?
(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide has a molecular weight of 884.01 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-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'-carboxamide is sourced from PubChem (CID 6732487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).