(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C32H40N8O6 — CID 59995273

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)[nH]c1C
InChIInChI=1S/C32H40N8O6/c1-14-7-17(38-15(14)2)11-37-10-16-8-19(39(3)4)18-9-30(35)12-32(36)26(40(5)6)25(43)21(29(34)46)27(44)31(32,13-33)28(45)22(30)24(42)20(18)23(16)41/h7-8,26,37-38,41-42,44H,9-12,35-36H2,1-6H3,(H2,34,46)/t26-,30-,31+,32-/m1/s1
InChIKeyFALOTAGEFKYFTA-KLWPZSMLSA-N
MW632.72 g/mol
LogP0.21
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995273) has the molecular formula C32H40N8O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995273
Molecular FormulaC32H40N8O6
Molecular Weight632.72 g/mol
Exact Mass632.31
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)[nH]c1C
InChIInChI=1S/C32H40N8O6/c1-14-7-17(38-15(14)2)11-37-10-16-8-19(39(3)4)18-9-30(35)12-32(36)26(40(5)6)25(43)21(29(34)46)27(44)31(32,13-33)28(45)22(30)24(42)20(18)23(16)41/h7-8,26,37-38,41-42,44H,9-12,35-36H2,1-6H3,(H2,34,46)/t26-,30-,31+,32-/m1/s1
InChIKeyFALOTAGEFKYFTA-KLWPZSMLSA-N
XLogP0.21
TPSA248.05 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 50.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethyl)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995208
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995192
(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)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995291
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995469
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995166
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995455
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995273) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is Cc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)[nH]c1C.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is FALOTAGEFKYFTA-KLWPZSMLSA-N. The full InChI is InChI=1S/C32H40N8O6/c1-14-7-17(38-15(14)2)11-37-10-16-8-19(39(3)4)18-9-30(35)12-32(36)26(40(5)6)25(43)21(29(34)46)27(44)31(32,13-33)28(45)22(30)24(42)20(18)23(16)41/h7-8,26,37-38,41-42,44H,9-12,35-36H2,1-6H3,(H2,34,46)/t26-,30-,31+,32-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 632.72 g/mol, XLogP of 0.21, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).