(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37F2N3O7 — CID 162561860

IUPAC(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(CN2CCC(F)(F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(OC)C(=O)C1=C2O
InChIInChI=1S/C30H37F2N3O7/c1-5-14-10-16(13-35-8-6-29(31,32)7-9-35)23(36)20-17(14)11-15-12-18-22(34(2)3)25(38)21(28(33)41)27(40)30(18,42-4)26(39)19(15)24(20)37/h10,15,18,22,36-37,40H,5-9,11-13H2,1-4H3,(H2,33,41)/t15-,18-,22-,30-/m0/s1
InChIKeySICAXDGDPHKULQ-PBBIGZQSSA-N
MW589.64 g/mol
LogP2.41
Rot. Bonds6

About (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 162561860) has the molecular formula C30H37F2N3O7 and a molecular weight of 589.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID162561860
Molecular FormulaC30H37F2N3O7
Molecular Weight589.64 g/mol
Exact Mass589.26
IUPAC Name(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(CN2CCC(F)(F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(OC)C(=O)C1=C2O
InChIInChI=1S/C30H37F2N3O7/c1-5-14-10-16(13-35-8-6-29(31,32)7-9-35)23(36)20-17(14)11-15-12-18-22(34(2)3)25(38)21(28(33)41)27(40)30(18,42-4)26(39)19(15)24(20)37/h10,15,18,22,36-37,40H,5-9,11-13H2,1-4H3,(H2,33,41)/t15-,18-,22-,30-/m0/s1
InChIKeySICAXDGDPHKULQ-PBBIGZQSSA-N
XLogP2.41
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71243292
(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162185381
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71243309
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163633389
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505994
(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71084215
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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CID 67629533
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CID 126663778
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663990

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 162561860) is (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(CN2CCC(F)(F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(OC)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SICAXDGDPHKULQ-PBBIGZQSSA-N. The full InChI is InChI=1S/C30H37F2N3O7/c1-5-14-10-16(13-35-8-6-29(31,32)7-9-35)23(36)20-17(14)11-15-12-18-22(34(2)3)25(38)21(28(33)41)27(40)30(18,42-4)26(39)19(15)24(20)37/h10,15,18,22,36-37,40H,5-9,11-13H2,1-4H3,(H2,33,41)/t15-,18-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 162561860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).