(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H33N3O8 — CID 137475964

IUPAC(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@H]12
InChIInChI=1S/C30H33N3O8/c1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39)/t14-,18+,24-,30-/m0/s1
InChIKeyZJVKASBVICQVIQ-MJXJDUOJSA-N
MW563.61 g/mol
LogP1.82
Rot. Bonds5

About (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475964) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137475964
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@H]12
InChIInChI=1S/C30H33N3O8/c1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39)/t14-,18+,24-,30-/m0/s1
InChIKeyZJVKASBVICQVIQ-MJXJDUOJSA-N
XLogP1.82
TPSA177.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475980
7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719119
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653863
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70893416
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229804
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740547
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 161332241
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54694598
5-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-N-(2-methoxyethyl)furan-2-carboxamide;methane
CID 158083548
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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475964) is (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZJVKASBVICQVIQ-MJXJDUOJSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39)/t14-,18+,24-,30-/m0/s1.
What are the key properties of (4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 1.82, 5 rotatable bonds, 5 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-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).