(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C35H44N4O8 — CID 158860436

IUPAC(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.C[C@@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C34H40N4O8.CH4/c1-16-19-9-10-20(36-18-11-13-38(14-12-18)15-17-7-5-4-6-8-17)27(39)22(19)28(40)23-21(16)29(41)25-26(37(2)3)30(42)24(33(35)45)32(44)34(25,46)31(23)43;/h4-10,16,18,21,25-26,29,36,39-41,44,46H,11-15H2,1-3H3,(H2,35,45);1H4/t16-,21+,25+,26-,29-,34-;/m1./s1
InChIKeyFDGHGGYRHJYNKG-ZWTKYVEASA-N
MW648.76 g/mol
LogP2.21
Rot. Bonds6

About (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 158860436) has the molecular formula C35H44N4O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
PubChem CID158860436
Molecular FormulaC35H44N4O8
Molecular Weight648.76 g/mol
Exact Mass648.32
IUPAC Name(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.C[C@@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C34H40N4O8.CH4/c1-16-19-9-10-20(36-18-11-13-38(14-12-18)15-17-7-5-4-6-8-17)27(39)22(19)28(40)23-21(16)29(41)25-26(37(2)3)30(42)24(33(35)45)32(44)34(25,46)31(23)43;/h4-10,16,18,21,25-26,29,36,39-41,44,46H,11-15H2,1-3H3,(H2,35,45);1H4/t16-,21+,25+,26-,29-,34-;/m1./s1
InChIKeyFDGHGGYRHJYNKG-ZWTKYVEASA-N
XLogP2.21
TPSA196.89 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 158860436) is (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.C[C@@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The InChIKey is FDGHGGYRHJYNKG-ZWTKYVEASA-N. The full InChI is InChI=1S/C34H40N4O8.CH4/c1-16-19-9-10-20(36-18-11-13-38(14-12-18)15-17-7-5-4-6-8-17)27(39)22(19)28(40)23-21(16)29(41)25-26(37(2)3)30(42)24(33(35)45)32(44)34(25,46)31(23)43;/h4-10,16,18,21,25-26,29,36,39-41,44,46H,11-15H2,1-3H3,(H2,35,45);1H4/t16-,21+,25+,26-,29-,34-;/m1./s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 648.76 g/mol, XLogP of 2.21, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 158860436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).