(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H34FN3O8 — CID 54705563

IUPAC(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H34FN3O8/c1-35(2)25-19-12-15-11-18-16(17-10-14(13-34-9-8-32)4-7-21(17)43-3)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(33)41/h4-7,10,15,19,25,34,36-37,40,42H,8-9,11-13H2,1-3H3,(H2,33,41)/t15-,19-,25?,31-/m0/s1
InChIKeyIQVBMZKGGPCDRN-ZHOSKQSASA-N
MW595.62 g/mol
LogP1.70
Rot. Bonds8

About (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54705563) has the molecular formula C31H34FN3O8 and a molecular weight of 595.62 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54705563
Molecular FormulaC31H34FN3O8
Molecular Weight595.62 g/mol
Exact Mass595.23
IUPAC Name(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H34FN3O8/c1-35(2)25-19-12-15-11-18-16(17-10-14(13-34-9-8-32)4-7-21(17)43-3)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(33)41/h4-7,10,15,19,25,34,36-37,40,42H,8-9,11-13H2,1-3H3,(H2,33,41)/t15-,19-,25?,31-/m0/s1
InChIKeyIQVBMZKGGPCDRN-ZHOSKQSASA-N
XLogP1.70
TPSA182.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461145
(4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475303
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170186
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691971
ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
CID 137475990
(4S,4aS,5aR,12aR)-7-[5-[(2-cyanoethylamino)methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[(2-fluoroethylamino)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159420817
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475269
methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 134170188
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632660
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(methylamino)-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505792
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54705563) is (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IQVBMZKGGPCDRN-ZHOSKQSASA-N. The full InChI is InChI=1S/C31H34FN3O8/c1-35(2)25-19-12-15-11-18-16(17-10-14(13-34-9-8-32)4-7-21(17)43-3)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(33)41/h4-7,10,15,19,25,34,36-37,40,42H,8-9,11-13H2,1-3H3,(H2,33,41)/t15-,19-,25?,31-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 1.70, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54705563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).