4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H30N4O9 — CID 54719129

IUPAC4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NCC(=O)c6ccno6)cc5)c4CC3CC12
InChIInChI=1S/C32H30N4O9/c1-36(2)26-19-12-15-11-18-17(14-3-5-16(6-4-14)34-13-21(38)22-9-10-35-45-22)7-8-20(37)24(18)27(39)23(15)29(41)32(19,44)30(42)25(28(26)40)31(33)43/h3-10,15,19,26,34,37,39,42,44H,11-13H2,1-2H3,(H2,33,43)
InChIKeyBSFSKKBNTOYXDC-UHFFFAOYSA-N
MW614.61 g/mol
LogP1.91
Rot. Bonds7

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719129) has the molecular formula C32H30N4O9 and a molecular weight of 614.61 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54719129
Molecular FormulaC32H30N4O9
Molecular Weight614.61 g/mol
Exact Mass614.20
IUPAC Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NCC(=O)c6ccno6)cc5)c4CC3CC12
InChIInChI=1S/C32H30N4O9/c1-36(2)26-19-12-15-11-18-17(14-3-5-16(6-4-14)34-13-21(38)22-9-10-35-45-22)7-8-20(37)24(18)27(39)23(15)29(41)32(19,44)30(42)25(28(26)40)31(33)43/h3-10,15,19,26,34,37,39,42,44H,11-13H2,1-2H3,(H2,33,43)
InChIKeyBSFSKKBNTOYXDC-UHFFFAOYSA-N
XLogP1.91
TPSA216.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
CID 157493395
N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 137475823
(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476449
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-(hydroxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518798
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475288
(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461141
(4R,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476258
4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76777877
2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
CID 54691890
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719129) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NCC(=O)c6ccno6)cc5)c4CC3CC12.
What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BSFSKKBNTOYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O9/c1-36(2)26-19-12-15-11-18-17(14-3-5-16(6-4-14)34-13-21(38)22-9-10-35-45-22)7-8-20(37)24(18)27(39)23(15)29(41)32(19,44)30(42)25(28(26)40)31(33)43/h3-10,15,19,26,34,37,39,42,44H,11-13H2,1-2H3,(H2,33,43).
What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 614.61 g/mol, XLogP of 1.91, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).