(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H23N3O9 — CID 54720883

IUPAC(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNCc1cc(-c2cccc([N+](=O)[O-])c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H23N3O9/c27-9-12-7-15(10-2-1-3-14(5-10)29(37)38)16-6-11-4-13-8-17(30)20(25(28)35)24(34)26(13,36)23(33)18(11)22(32)19(16)21(12)31/h1-3,5,7,11,13,31-32,34,36H,4,6,8-9,27H2,(H2,28,35)/t11-,13+,26+/m1/s1
InChIKeyAQNAMQDSCQHMSS-NJAKMQSKSA-N
MW521.48 g/mol
LogP1.46
Rot. Bonds4

About (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54720883) has the molecular formula C26H23N3O9 and a molecular weight of 521.48 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54720883
Molecular FormulaC26H23N3O9
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Name(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNCc1cc(-c2cccc([N+](=O)[O-])c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H23N3O9/c27-9-12-7-15(10-2-1-3-14(5-10)29(37)38)16-6-11-4-13-8-17(30)20(25(28)35)24(34)26(13,36)23(33)18(11)22(32)19(16)21(12)31/h1-3,5,7,11,13,31-32,34,36H,4,6,8-9,27H2,(H2,28,35)/t11-,13+,26+/m1/s1
InChIKeyAQNAMQDSCQHMSS-NJAKMQSKSA-N
XLogP1.46
TPSA227.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90758490
9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722932
3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 54722373
(4aS,5aR,12aR)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505996
(4aS,5aR,12aR)-9-(3-aminophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505579
(4aS,5aR,12aR)-9-(3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506073
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135974528
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647875
(4aS,5aR,12aR)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015723
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54720883) is (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NCc1cc(-c2cccc([N+](=O)[O-])c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AQNAMQDSCQHMSS-NJAKMQSKSA-N. The full InChI is InChI=1S/C26H23N3O9/c27-9-12-7-15(10-2-1-3-14(5-10)29(37)38)16-6-11-4-13-8-17(30)20(25(28)35)24(34)26(13,36)23(33)18(11)22(32)19(16)21(12)31/h1-3,5,7,11,13,31-32,34,36H,4,6,8-9,27H2,(H2,28,35)/t11-,13+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 1.46, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54720883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).