(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C32H43N3O5 — CID 173475486

IUPAC(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCCC/C(C)=C1/C(C(N)=O)=C(O)[C@@H](N(C)C)C2CC3Cc4c(C5CCNCC5)ccc(O)c4C(O)=C3C(=O)C12
InChIInChI=1S/C32H43N3O5/c1-5-6-7-16(2)23-26-21(28(35(3)4)31(39)27(23)32(33)40)15-18-14-20-19(17-10-12-34-13-11-17)8-9-22(36)25(20)29(37)24(18)30(26)38/h8-9,17-18,21,26,28,34,36-37,39H,5-7,10-15H2,1-4H3,(H2,33,40)/b23-16+/t18?,21?,26?,28-/m0/s1
InChIKeyGUMMRSIYVIDLOW-GNXWZNROSA-N
MW549.71 g/mol
LogP4.25
Rot. Bonds6

About (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 173475486) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID173475486
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Name(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCCC/C(C)=C1/C(C(N)=O)=C(O)[C@@H](N(C)C)C2CC3Cc4c(C5CCNCC5)ccc(O)c4C(O)=C3C(=O)C12
InChIInChI=1S/C32H43N3O5/c1-5-6-7-16(2)23-26-21(28(35(3)4)31(39)27(23)32(33)40)15-18-14-20-19(17-10-12-34-13-11-17)8-9-22(36)25(20)29(37)24(18)30(26)38/h8-9,17-18,21,26,28,34,36-37,39H,5-7,10-15H2,1-4H3,(H2,33,40)/b23-16+/t18?,21?,26?,28-/m0/s1
InChIKeyGUMMRSIYVIDLOW-GNXWZNROSA-N
XLogP4.25
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
7-cyclopropyl-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229466
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790813
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89278684

Frequently Asked Questions

What is the IUPAC name of (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 173475486) is (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CCCC/C(C)=C1/C(C(N)=O)=C(O)[C@@H](N(C)C)C2CC3Cc4c(C5CCNCC5)ccc(O)c4C(O)=C3C(=O)C12.
What is the InChIKey of (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is GUMMRSIYVIDLOW-GNXWZNROSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-5-6-7-16(2)23-26-21(28(35(3)4)31(39)27(23)32(33)40)15-18-14-20-19(17-10-12-34-13-11-17)8-9-22(36)25(20)29(37)24(18)30(26)38/h8-9,17-18,21,26,28,34,36-37,39H,5-7,10-15H2,1-4H3,(H2,33,40)/b23-16+/t18?,21?,26?,28-/m0/s1.
What are the key properties of (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 549.71 g/mol, XLogP of 4.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 173475486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).