(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C32H45N7O7 — CID 89490262

IUPAC(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC2CC(C)(C)NC(C)(C)C2)c(O)c2c1C[C@@]1(N)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(N=O)C(=O)C1=C2O
InChIInChI=1S/C32H45N7O7/c1-29(2)10-14(11-30(3,4)36-29)35-17-9-18(38(5)6)15-12-31(34)13-16-22(39(7)8)25(42)20(28(33)45)26(43)32(16,37-46)27(44)21(31)24(41)19(15)23(17)40/h9,14,16,22,35-36,40-41,43H,10-13,34H2,1-8H3,(H2,33,45)/t16-,22-,31+,32+/m0/s1
InChIKeyNPQMCKCURPVSFS-CYSGIIENSA-N
MW639.75 g/mol
LogP1.61
Rot. Bonds6

About (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 89490262) has the molecular formula C32H45N7O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID89490262
Molecular FormulaC32H45N7O7
Molecular Weight639.75 g/mol
Exact Mass639.34
IUPAC Name(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC2CC(C)(C)NC(C)(C)C2)c(O)c2c1C[C@@]1(N)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(N=O)C(=O)C1=C2O
InChIInChI=1S/C32H45N7O7/c1-29(2)10-14(11-30(3,4)36-29)35-17-9-18(38(5)6)15-12-31(34)13-16-22(39(7)8)25(42)20(28(33)45)26(43)32(16,37-46)27(44)21(31)24(41)19(15)23(17)40/h9,14,16,22,35-36,40-41,43H,10-13,34H2,1-8H3,(H2,33,45)/t16-,22-,31+,32+/m0/s1
InChIKeyNPQMCKCURPVSFS-CYSGIIENSA-N
XLogP1.61
TPSA223.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 89490157
(4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 88960532
(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 138512146
(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 89490099
(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
(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475784
(4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 54737520
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995374
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4S)-9-[(2-bromoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69199942

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 89490262) is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)c1cc(NC2CC(C)(C)NC(C)(C)C2)c(O)c2c1C[C@@]1(N)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(N=O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is NPQMCKCURPVSFS-CYSGIIENSA-N. The full InChI is InChI=1S/C32H45N7O7/c1-29(2)10-14(11-30(3,4)36-29)35-17-9-18(38(5)6)15-12-31(34)13-16-22(39(7)8)25(42)20(28(33)45)26(43)32(16,37-46)27(44)21(31)24(41)19(15)23(17)40/h9,14,16,22,35-36,40-41,43H,10-13,34H2,1-8H3,(H2,33,45)/t16-,22-,31+,32+/m0/s1.
What are the key properties of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 1.61, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 89490262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).