(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H22N2O7 — CID 90688105

IUPAC(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)CC2CC3Cc4c(Cn5cccc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H22N2O7/c25-23(32)19-16(28)9-13-7-12-8-14-11(10-26-5-1-2-6-26)3-4-15(27)18(14)20(29)17(12)21(30)24(13,33)22(19)31/h1-6,12-13,17,19,27,33H,7-10H2,(H2,25,32)/t12?,13?,17?,19?,24-/m0/s1
InChIKeyRGBPADJDBCFZMH-MMRWHYBGSA-N
MW450.45 g/mol
LogP0.18
Rot. Bonds3

About (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90688105) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90688105
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)CC2CC3Cc4c(Cn5cccc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H22N2O7/c25-23(32)19-16(28)9-13-7-12-8-14-11(10-26-5-1-2-6-26)3-4-15(27)18(14)20(29)17(12)21(30)24(13,33)22(19)31/h1-6,12-13,17,19,27,33H,7-10H2,(H2,25,32)/t12?,13?,17?,19?,24-/m0/s1
InChIKeyRGBPADJDBCFZMH-MMRWHYBGSA-N
XLogP0.18
TPSA156.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647794
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4aS,5aR,12aS)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91146778
(4aS,5aR,12aS)-7-[6-fluoro-5-(methoxymethyl)-3-pyridinyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91380743
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91485826
(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91533314
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91565089
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91575156
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91581493

Frequently Asked Questions

What is the IUPAC name of (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90688105) is (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)CC2CC3Cc4c(Cn5cccc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RGBPADJDBCFZMH-MMRWHYBGSA-N. The full InChI is InChI=1S/C24H22N2O7/c25-23(32)19-16(28)9-13-7-12-8-14-11(10-26-5-1-2-6-26)3-4-15(27)18(14)20(29)17(12)21(30)24(13,33)22(19)31/h1-6,12-13,17,19,27,33H,7-10H2,(H2,25,32)/t12?,13?,17?,19?,24-/m0/s1.
What are the key properties of (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90688105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).