N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide

C29H33N5O5 — CID 137397953

IUPACN-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccc(OCCN5CCCCC5)cc34)CCN2C1=O
InChIInChI=1S/C29H33N5O5/c1-31-28(36)26-25-22-17-21(39-16-15-32-12-3-2-4-13-32)9-10-23(22)34(24(25)11-14-33(26)29(31)37)18-19-5-7-20(8-6-19)27(35)30-38/h5-10,17,26,38H,2-4,11-16,18H2,1H3,(H,30,35)
InChIKeyRFZWBXSEEKREEO-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.16
Rot. Bonds7

About N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide

N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide (PubChem CID 137397953) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide
PubChem CID137397953
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC NameN-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccc(OCCN5CCCCC5)cc34)CCN2C1=O
InChIInChI=1S/C29H33N5O5/c1-31-28(36)26-25-22-17-21(39-16-15-32-12-3-2-4-13-32)9-10-23(22)34(24(25)11-14-33(26)29(31)37)18-19-5-7-20(8-6-19)27(35)30-38/h5-10,17,26,38H,2-4,11-16,18H2,1H3,(H,30,35)
InChIKeyRFZWBXSEEKREEO-UHFFFAOYSA-N
XLogP3.16
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)(morpholino)methanone
CID 11503379
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11717680
N-hydroxy-4-[(14-methyl-13,15-dioxo-5-phenylmethoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 118884505
N-hydroxy-4-[(5-hydroxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 118884613
N-hydroxy-4-[(5-methoxy-14-methyl-15-oxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 118884679
N-hydroxy-4-[(5-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 130238420
N-hydroxy-4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 130238474
N-hydroxy-4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]benzamide;hydrochloride
CID 137638837
(R)-8-(3-(2-methylpyrrolidin-1-yl)propoxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16122898
(S)-N-(1-benzylpiperidin-4-yl)-2-((S)-8-methoxy-11b-methyl-1,3-dioxo-5,6-dihydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H,11H,11bH)-yl)propanamide
CID 16401695
2-isopropyl-8-(1-isopropylpiperidin-4-yloxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678214
2-(2-fluorobenzyl)-8-(1-isopropylpiperidin-4-yloxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678514

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide (CID 137397953) is N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide is CN1C(=O)C2c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccc(OCCN5CCCCC5)cc34)CCN2C1=O.
What is the InChIKey of N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide?
The InChIKey is RFZWBXSEEKREEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-31-28(36)26-25-22-17-21(39-16-15-32-12-3-2-4-13-32)9-10-23(22)34(24(25)11-14-33(26)29(31)37)18-19-5-7-20(8-6-19)27(35)30-38/h5-10,17,26,38H,2-4,11-16,18H2,1H3,(H,30,35).
What are the key properties of N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide?
N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide has a molecular weight of 531.61 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[4-methyl-3,5-dioxo-14-(2-piperidin-1-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzamide is sourced from PubChem (CID 137397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).