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

C24H20ClNO7 — CID 58647458

IUPAC(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-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(C5=CC=C(Cl)C5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H20ClNO7/c25-12-2-1-9(6-12)13-3-4-15(27)18-14(13)7-10-5-11-8-16(28)19(23(26)32)22(31)24(11,33)21(30)17(10)20(18)29/h1-4,10-11,27,29,31,33H,5-8H2,(H2,26,32)/t10-,11+,24+/m1/s1
InChIKeyLQAOKLWVJRLJOP-VLBDKCSNSA-N
MW469.88 g/mol
LogP2.33
Rot. Bonds2

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

(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647458) has the molecular formula C24H20ClNO7 and a molecular weight of 469.88 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-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-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647458
Molecular FormulaC24H20ClNO7
Molecular Weight469.88 g/mol
Exact Mass469.09
IUPAC Name(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-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(C5=CC=C(Cl)C5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H20ClNO7/c25-12-2-1-9(6-12)13-3-4-15(27)18-14(13)7-10-5-11-8-16(28)19(23(26)32)22(31)24(11,33)21(30)17(10)20(18)29/h1-4,10-11,27,29,31,33H,5-8H2,(H2,26,32)/t10-,11+,24+/m1/s1
InChIKeyLQAOKLWVJRLJOP-VLBDKCSNSA-N
XLogP2.33
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229552
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(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
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
(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-(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)-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-fluoro-4-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135812962

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-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-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647458) is (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-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,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-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-(4-chlorocyclopenta-1,3-dien-1-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(C5=CC=C(Cl)C5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LQAOKLWVJRLJOP-VLBDKCSNSA-N. The full InChI is InChI=1S/C24H20ClNO7/c25-12-2-1-9(6-12)13-3-4-15(27)18-14(13)7-10-5-11-8-16(28)19(23(26)32)22(31)24(11,33)21(30)17(10)20(18)29/h1-4,10-11,27,29,31,33H,5-8H2,(H2,26,32)/t10-,11+,24+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 469.88 g/mol, XLogP of 2.33, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).