(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H26N2O7 — CID 177229645

IUPAC(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H26N2O7/c1-10-13-9-11-8-12-14(26-6-2-3-7-26)4-5-15(27)17(12)20(29)16(11)21(30)24(13,33)22(31)18(19(10)28)23(25)32/h4-5,10-11,13,27,29,31,33H,2-3,6-9H2,1H3,(H2,25,32)/t10-,11+,13+,24+/m1/s1
InChIKeyRKZWMULOKZNONI-JVBQHCOTSA-N
MW454.48 g/mol
LogP1.27
Rot. Bonds2

About (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229645) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229645
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H26N2O7/c1-10-13-9-11-8-12-14(26-6-2-3-7-26)4-5-15(27)17(12)20(29)16(11)21(30)24(13,33)22(31)18(19(10)28)23(25)32/h4-5,10-11,13,27,29,31,33H,2-3,6-9H2,1H3,(H2,25,32)/t10-,11+,13+,24+/m1/s1
InChIKeyRKZWMULOKZNONI-JVBQHCOTSA-N
XLogP1.27
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
4,7-bis(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229760
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229081
(4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229020
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54711846
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698431
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(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
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54693255

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229645) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RKZWMULOKZNONI-JVBQHCOTSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-10-13-9-11-8-12-14(26-6-2-3-7-26)4-5-15(27)17(12)20(29)16(11)21(30)24(13,33)22(31)18(19(10)28)23(25)32/h4-5,10-11,13,27,29,31,33H,2-3,6-9H2,1H3,(H2,25,32)/t10-,11+,13+,24+/m1/s1.
What are the key properties of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 1.27, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).