(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H32N4O7 — CID 58647653

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2cccn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H32N4O7/c1-31(2)18-9-14(11-30-12-16-5-4-6-32(16)3)23(34)21-17(18)8-13-7-15-10-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h4-6,9,13,15,30,34-35,37,39H,7-8,10-12H2,1-3H3,(H2,29,38)/t13-,15+,28+/m1/s1
InChIKeyMDIDPNDHBPFUCN-JRJBARMQSA-N
MW536.59 g/mol
LogP1.12
Rot. Bonds6

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647653) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647653
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2cccn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H32N4O7/c1-31(2)18-9-14(11-30-12-16-5-4-6-32(16)3)23(34)21-17(18)8-13-7-15-10-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h4-6,9,13,15,30,34-35,37,39H,7-8,10-12H2,1-3H3,(H2,29,38)/t13-,15+,28+/m1/s1
InChIKeyMDIDPNDHBPFUCN-JRJBARMQSA-N
XLogP1.12
TPSA178.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647653) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNCc2cccn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MDIDPNDHBPFUCN-JRJBARMQSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-31(2)18-9-14(11-30-12-16-5-4-6-32(16)3)23(34)21-17(18)8-13-7-15-10-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h4-6,9,13,15,30,34-35,37,39H,7-8,10-12H2,1-3H3,(H2,29,38)/t13-,15+,28+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 1.12, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).