(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H33ClN2O7 — CID 138459573

IUPAC(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)CC
InChIInChI=1S/C27H33ClN2O7/c1-5-26(3,4)30(6-2)11-13-9-16(31)19-15(21(13)28)8-12-7-14-10-17(32)20(25(29)36)24(35)27(14,37)23(34)18(12)22(19)33/h9,12,14,31,33,35,37H,5-8,10-11H2,1-4H3,(H2,29,36)/t12?,14-,27-/m0/s1
InChIKeyKJWOMJAQEOLIJA-MTSCWLGPSA-N
MW533.02 g/mol
LogP3.09
Rot. Bonds6

About (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138459573) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID138459573
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)CC
InChIInChI=1S/C27H33ClN2O7/c1-5-26(3,4)30(6-2)11-13-9-16(31)19-15(21(13)28)8-12-7-14-10-17(32)20(25(29)36)24(35)27(14,37)23(34)18(12)22(19)33/h9,12,14,31,33,35,37H,5-8,10-11H2,1-4H3,(H2,29,36)/t12?,14-,27-/m0/s1
InChIKeyKJWOMJAQEOLIJA-MTSCWLGPSA-N
XLogP3.09
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS,12aR)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596414
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138459577
(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596848
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[methyl-(2-methyl-2-phenylpropyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597928
(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598164
(4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597196
(4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597453
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596519
(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597359
(12aR)-7-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653953
(4aS,12aR)-8-[[2-cyclohexylethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598205
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598138

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138459573) is (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-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-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)CC.
What is the InChIKey of (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KJWOMJAQEOLIJA-MTSCWLGPSA-N. The full InChI is InChI=1S/C27H33ClN2O7/c1-5-26(3,4)30(6-2)11-13-9-16(31)19-15(21(13)28)8-12-7-14-10-17(32)20(25(29)36)24(35)27(14,37)23(34)18(12)22(19)33/h9,12,14,31,33,35,37H,5-8,10-11H2,1-4H3,(H2,29,36)/t12?,14-,27-/m0/s1.
What are the key properties of (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 3.09, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-chloro-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138459573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).