(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H40N4O7 — CID 137476215

IUPAC(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC5CC(C)(C)NC(C)(C)C5)c4O)C[C@H]3C[C@H]12
InChIInChI=1S/C30H40N4O7/c1-28(2)11-15(12-29(3,4)33-28)32-17-8-7-13-9-14-10-16-21(34(5)6)24(37)20(27(31)40)26(39)30(16,41)25(38)19(14)23(36)18(13)22(17)35/h7-8,14-16,21,32-33,35-36,39,41H,9-12H2,1-6H3,(H2,31,40)/t14-,16+,21-,30-/m0/s1
InChIKeyGZQDEVNFOQOILY-PSEPMBEBSA-N
MW568.67 g/mol
LogP1.69
Rot. Bonds4

About (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476215) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137476215
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC5CC(C)(C)NC(C)(C)C5)c4O)C[C@H]3C[C@H]12
InChIInChI=1S/C30H40N4O7/c1-28(2)11-15(12-29(3,4)33-28)32-17-8-7-13-9-14-10-16-21(34(5)6)24(37)20(27(31)40)26(39)30(16,41)25(38)19(14)23(36)18(13)22(17)35/h7-8,14-16,21,32-33,35-36,39,41H,9-12H2,1-6H3,(H2,31,40)/t14-,16+,21-,30-/m0/s1
InChIKeyGZQDEVNFOQOILY-PSEPMBEBSA-N
XLogP1.69
TPSA185.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 51.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
CID 67475935
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741670
(4S,12aR)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54727778
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193371
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 70193199
(4S,4aR,5aS,12aS)-4-(dimethylamino)-9-[[2-(ethylamino)-2-oxoethyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70133728
(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193221
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193375
(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 66675529

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476215) is (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC5CC(C)(C)NC(C)(C)C5)c4O)C[C@H]3C[C@H]12.
What is the InChIKey of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GZQDEVNFOQOILY-PSEPMBEBSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-28(2)11-15(12-29(3,4)33-28)32-17-8-7-13-9-14-10-16-21(34(5)6)24(37)20(27(31)40)26(39)30(16,41)25(38)19(14)23(36)18(13)22(17)35/h7-8,14-16,21,32-33,35-36,39,41H,9-12H2,1-6H3,(H2,31,40)/t14-,16+,21-,30-/m0/s1.
What are the key properties of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 1.69, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).