(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H34FN5O7 — CID 123145864

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34FN5O7/c1-35(2)23-17-10-14-9-16-20(24(38)19(14)26(40)30(17,43)27(41)21(25(23)39)28(32)42)18(37)11-15(22(16)31)12-36-7-3-13(4-8-36)29-33-5-6-34-29/h5-6,11,13-14,17,19,21,23,37,43H,3-4,7-10,12H2,1-2H3,(H2,32,42)(H,33,34)/t14-,17-,19?,21?,23-,30-/m0/s1
InChIKeyVBHYUKFIELAEHL-OIESXUOGSA-N
MW595.63 g/mol
LogP0.11
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123145864) has the molecular formula C30H34FN5O7 and a molecular weight of 595.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123145864
Molecular FormulaC30H34FN5O7
Molecular Weight595.63 g/mol
Exact Mass595.24
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34FN5O7/c1-35(2)23-17-10-14-9-16-20(24(38)19(14)26(40)30(17,43)27(41)21(25(23)39)28(32)42)18(37)11-15(22(16)31)12-36-7-3-13(4-8-36)29-33-5-6-34-29/h5-6,11,13-14,17,19,21,23,37,43H,3-4,7-10,12H2,1-2H3,(H2,32,42)(H,33,34)/t14-,17-,19?,21?,23-,30-/m0/s1
InChIKeyVBHYUKFIELAEHL-OIESXUOGSA-N
XLogP0.11
TPSA186.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1H-imidazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836816
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylimidazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836888
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836890
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814925
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(imidazol-1-ylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815317
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91420871
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123244995
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(imidazol-1-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123322605
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123423337
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123423668
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-(1-methylimidazol-2-yl)-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123504707

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123145864) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VBHYUKFIELAEHL-OIESXUOGSA-N. The full InChI is InChI=1S/C30H34FN5O7/c1-35(2)23-17-10-14-9-16-20(24(38)19(14)26(40)30(17,43)27(41)21(25(23)39)28(32)42)18(37)11-15(22(16)31)12-36-7-3-13(4-8-36)29-33-5-6-34-29/h5-6,11,13-14,17,19,21,23,37,43H,3-4,7-10,12H2,1-2H3,(H2,32,42)(H,33,34)/t14-,17-,19?,21?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).