N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C31H34N4O6 — CID 6724834

IUPACN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CC2)cc1
InChIInChI=1S/C31H34N4O6/c1-19(37)20-6-8-23(9-7-20)33-12-14-35(15-13-33)30(39)26(18-36)32-29(38)25-17-22-16-21-4-2-10-34-11-3-5-24(27(21)34)28(22)41-31(25)40/h6-9,16-17,26,36H,2-5,10-15,18H2,1H3,(H,32,38)/t26-/m0/s1
InChIKeyPZXUFZSXICFCHH-SANMLTNESA-N
MW558.64 g/mol
LogP2.13
Rot. Bonds6

About N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 6724834) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID6724834
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CC2)cc1
InChIInChI=1S/C31H34N4O6/c1-19(37)20-6-8-23(9-7-20)33-12-14-35(15-13-33)30(39)26(18-36)32-29(38)25-17-22-16-21-4-2-10-34-11-3-5-24(27(21)34)28(22)41-31(25)40/h6-9,16-17,26,36H,2-5,10-15,18H2,1H3,(H,32,38)/t26-/m0/s1
InChIKeyPZXUFZSXICFCHH-SANMLTNESA-N
XLogP2.13
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide with MolForge

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Related Compounds

N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449
N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 6724835
N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 6667391
N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4251445
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 6724000
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2,2-diphenylacetamide
CID 6723193
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 57336670
3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59257651
5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 122233952
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 20789753
(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate
CID 58947878
5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 15702303

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 6724834) is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is PZXUFZSXICFCHH-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N4O6/c1-19(37)20-6-8-23(9-7-20)33-12-14-35(15-13-33)30(39)26(18-36)32-29(38)25-17-22-16-21-4-2-10-34-11-3-5-24(27(21)34)28(22)41-31(25)40/h6-9,16-17,26,36H,2-5,10-15,18H2,1H3,(H,32,38)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 6724834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).