N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide

C32H30N2O9 — CID 10555334

IUPACN-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide
SMILESCC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C32H30N2O9/c1-18(35)32(40)13-12-21-24(16-32)30(38)27-26(28(36)22-6-2-3-7-23(22)29(27)37)25(21)17-43-15-5-4-14-33-31(39)19-8-10-20(11-9-19)34(41)42/h2-3,6-11,38,40H,4-5,12-17H2,1H3,(H,33,39)/t32-/m1/s1
InChIKeyXJBBDHUPVNNFBX-JGCGQSQUSA-N
MW586.60 g/mol
LogP3.61
Rot. Bonds10

About N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide

N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide (PubChem CID 10555334) has the molecular formula C32H30N2O9 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide
PubChem CID10555334
Molecular FormulaC32H30N2O9
Molecular Weight586.60 g/mol
Exact Mass586.20
IUPAC NameN-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide
SMILESCC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C32H30N2O9/c1-18(35)32(40)13-12-21-24(16-32)30(38)27-26(28(36)22-6-2-3-7-23(22)29(27)37)25(21)17-43-15-5-4-14-33-31(39)19-8-10-20(11-9-19)34(41)42/h2-3,6-11,38,40H,4-5,12-17H2,1H3,(H,33,39)/t32-/m1/s1
InChIKeyXJBBDHUPVNNFBX-JGCGQSQUSA-N
XLogP3.61
TPSA173.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide with MolForge

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Related Compounds

(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10648399
(9R)-6,9,11-trihydroxy-9-(2-octoxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 13292997
6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
CID 101182863
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide (CID 10555334) is N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide is CC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide?
The InChIKey is XJBBDHUPVNNFBX-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30N2O9/c1-18(35)32(40)13-12-21-24(16-32)30(38)27-26(28(36)22-6-2-3-7-23(22)29(27)37)25(21)17-43-15-5-4-14-33-31(39)19-8-10-20(11-9-19)34(41)42/h2-3,6-11,38,40H,4-5,12-17H2,1H3,(H,33,39)/t32-/m1/s1.
What are the key properties of N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide?
N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide has a molecular weight of 586.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide is sourced from PubChem (CID 10555334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).