(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H33N3O9 — CID 91260560

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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)c(CN5CCOCC5)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O9/c1-32(2)23-19-11-15-9-18-17(14-3-6-42-13-14)10-16(12-33-4-7-41-8-5-33)24(34)21(18)25(35)20(15)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3,6,10,13,15,19-20,22-23,34,40H,4-5,7-9,11-12H2,1-2H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1
InChIKeyKFABVWLRIPUBEW-PYXGBMCLSA-N
MW579.61 g/mol
LogP-0.04
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91260560) has the molecular formula C30H33N3O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91260560
Molecular FormulaC30H33N3O9
Molecular Weight579.61 g/mol
Exact Mass579.22
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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)c(CN5CCOCC5)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O9/c1-32(2)23-19-11-15-9-18-17(14-3-6-42-13-14)10-16(12-33-4-7-41-8-5-33)24(34)21(18)25(35)20(15)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3,6,10,13,15,19-20,22-23,34,40H,4-5,7-9,11-12H2,1-2H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1
InChIKeyKFABVWLRIPUBEW-PYXGBMCLSA-N
XLogP-0.04
TPSA180.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91453468
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91512708
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123494768
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048990
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91341877
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10231384
(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90765805
4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85333534
(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91563421
N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
CID 91241735
4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123659167
(4aR,5aS,12aR)-9-amino-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91285746

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91260560) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-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)c(CN5CCOCC5)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KFABVWLRIPUBEW-PYXGBMCLSA-N. The full InChI is InChI=1S/C30H33N3O9/c1-32(2)23-19-11-15-9-18-17(14-3-6-42-13-14)10-16(12-33-4-7-41-8-5-33)24(34)21(18)25(35)20(15)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3,6,10,13,15,19-20,22-23,34,40H,4-5,7-9,11-12H2,1-2H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.61 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91260560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).