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

C25H22N2O8 — CID 177229732

IUPAC(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(C6CC6)no5)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C25H22N2O8/c26-24(33)20-16(29)7-11-5-10-6-13-12(17-8-14(27-35-17)9-1-2-9)3-4-15(28)19(13)21(30)18(10)22(31)25(11,34)23(20)32/h3-4,8-11,28,30,32,34H,1-2,5-7H2,(H2,26,33)/t10?,11-,25-/m0/s1
InChIKeyLYVUPFMMZFHEFV-XMXBSUSPSA-N
MW478.46 g/mol
LogP1.96
Rot. Bonds3

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

(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229732) has the molecular formula C25H22N2O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229732
Molecular FormulaC25H22N2O8
Molecular Weight478.46 g/mol
Exact Mass478.14
IUPAC Name(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(C6CC6)no5)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C25H22N2O8/c26-24(33)20-16(29)7-11-5-10-6-13-12(17-8-14(27-35-17)9-1-2-9)3-4-15(28)19(13)21(30)18(10)22(31)25(11,34)23(20)32/h3-4,8-11,28,30,32,34H,1-2,5-7H2,(H2,26,33)/t10?,11-,25-/m0/s1
InChIKeyLYVUPFMMZFHEFV-XMXBSUSPSA-N
XLogP1.96
TPSA184.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
7-(2,4-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722454
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
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
7-(3-fluoro-4-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135812962
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229732) is (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(C6CC6)no5)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LYVUPFMMZFHEFV-XMXBSUSPSA-N. The full InChI is InChI=1S/C25H22N2O8/c26-24(33)20-16(29)7-11-5-10-6-13-12(17-8-14(27-35-17)9-1-2-9)3-4-15(28)19(13)21(30)18(10)22(31)25(11,34)23(20)32/h3-4,8-11,28,30,32,34H,1-2,5-7H2,(H2,26,33)/t10?,11-,25-/m0/s1.
What are the key properties of (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 478.46 g/mol, XLogP of 1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).