(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C27H32N4O7 — CID 90714535

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C27H32N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,18,20-21,23,29-30,32,34,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,18?,20?,21-,23?,27-/m1/s1
InChIKeyAEOYKDVEKODOHD-VFNTWKSXSA-N
MW524.57 g/mol
LogP-0.72
Rot. Bonds6

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90714535) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90714535
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C27H32N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,18,20-21,23,29-30,32,34,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,18?,20?,21-,23?,27-/m1/s1
InChIKeyAEOYKDVEKODOHD-VFNTWKSXSA-N
XLogP-0.72
TPSA186.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(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
(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
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-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 91396079
(4aS,5aR,12aS)-4-(dimethylamino)-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 91409455
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153
(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
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-2-carboxamide
CID 91599205

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90714535) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is AEOYKDVEKODOHD-VFNTWKSXSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,18,20-21,23,29-30,32,34,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,18?,20?,21-,23?,27-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of -0.72, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90714535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).