4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C22H20N2O7 — CID 177229625

IUPAC4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)c3c(cc4c(C5CC5)ccc(O)c4c3O)CC2C(N)C1=O
InChIInChI=1S/C22H20N2O7/c23-16-11-6-8-5-10-9(7-1-2-7)3-4-12(25)14(10)17(26)13(8)19(28)22(11,31)20(29)15(18(16)27)21(24)30/h3-5,7,11,16,25-26,29,31H,1-2,6,23H2,(H2,24,30)
InChIKeyQBXNXVITSSUXNB-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.42
Rot. Bonds2

About 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 177229625) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID177229625
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)c3c(cc4c(C5CC5)ccc(O)c4c3O)CC2C(N)C1=O
InChIInChI=1S/C22H20N2O7/c23-16-11-6-8-5-10-9(7-1-2-7)3-4-12(25)14(10)17(26)13(8)19(28)22(11,31)20(29)15(18(16)27)21(24)30/h3-5,7,11,16,25-26,29,31H,1-2,6,23H2,(H2,24,30)
InChIKeyQBXNXVITSSUXNB-UHFFFAOYSA-N
XLogP0.42
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229347
7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229308
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 59653948
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;methane
CID 157243623
4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(6aR,10S,10aS,11aR)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387329
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
(4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909566
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73387760

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 177229625) is 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)c3c(cc4c(C5CC5)ccc(O)c4c3O)CC2C(N)C1=O.
What is the InChIKey of 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is QBXNXVITSSUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c23-16-11-6-8-5-10-9(7-1-2-7)3-4-12(25)14(10)17(26)13(8)19(28)22(11,31)20(29)15(18(16)27)21(24)30/h3-5,7,11,16,25-26,29,31H,1-2,6,23H2,(H2,24,30).
What are the key properties of 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 0.42, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).