(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H33N3O8 — CID 58647492

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)oc1C
InChIInChI=1S/C29H33N3O8/c1-12-5-17(40-13(12)2)11-31-10-15-8-19(32(3)4)18-7-14-6-16-9-20(33)23(28(30)38)27(37)29(16,39)26(36)21(14)25(35)22(18)24(15)34/h5,8,14,16,31,34-35,37,39H,6-7,9-11H2,1-4H3,(H2,30,38)/t14-,16+,29+/m1/s1
InChIKeyIBCILAUDQLJBRO-NIDLEFHJSA-N
MW551.60 g/mol
LogP1.99
Rot. Bonds6

About (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647492) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647492
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)oc1C
InChIInChI=1S/C29H33N3O8/c1-12-5-17(40-13(12)2)11-31-10-15-8-19(32(3)4)18-7-14-6-16-9-20(33)23(28(30)38)27(37)29(16,39)26(36)21(14)25(35)22(18)24(15)34/h5,8,14,16,31,34-35,37,39H,6-7,9-11H2,1-4H3,(H2,30,38)/t14-,16+,29+/m1/s1
InChIKeyIBCILAUDQLJBRO-NIDLEFHJSA-N
XLogP1.99
TPSA186.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647734
(4aS,5aR,12aR)-7-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648015
(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54722401
2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 58647460
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647797
(4-bromophenyl) N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 58647884
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647378
(12aR)-7-(dimethylamino)-9-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653888
2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 160712796
(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158908312

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647492) is (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)oc1C.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IBCILAUDQLJBRO-NIDLEFHJSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-12-5-17(40-13(12)2)11-31-10-15-8-19(32(3)4)18-7-14-6-16-9-20(33)23(28(30)38)27(37)29(16,39)26(36)21(14)25(35)22(18)24(15)34/h5,8,14,16,31,34-35,37,39H,6-7,9-11H2,1-4H3,(H2,30,38)/t14-,16+,29+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 1.99, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).