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

C32H38N4O7 — CID 58676847

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)[nH]2)CC1
InChIInChI=1S/C32H38N4O7/c1-15-8-10-36(11-9-15)14-17-4-6-21(34-17)18-5-7-22(37)24-19(18)12-16-13-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4-7,15-16,20,26,34,37-38,41,43H,8-14H2,1-3H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1
InChIKeyDSKJAJGXSWRZDD-YKGIFYAISA-N
MW590.68 g/mol
LogP2.19
Rot. Bonds5

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58676847) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58676847
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)[nH]2)CC1
InChIInChI=1S/C32H38N4O7/c1-15-8-10-36(11-9-15)14-17-4-6-21(34-17)18-5-7-22(37)24-19(18)12-16-13-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4-7,15-16,20,26,34,37-38,41,43H,8-14H2,1-3H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1
InChIKeyDSKJAJGXSWRZDD-YKGIFYAISA-N
XLogP2.19
TPSA180.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58676847) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)[nH]2)CC1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DSKJAJGXSWRZDD-YKGIFYAISA-N. The full InChI is InChI=1S/C32H38N4O7/c1-15-8-10-36(11-9-15)14-17-4-6-21(34-17)18-5-7-22(37)24-19(18)12-16-13-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4-7,15-16,20,26,34,37-38,41,43H,8-14H2,1-3H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 2.19, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).