(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H38N4O7 — CID 90797616

IUPAC(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNCc5cccn5C)cc(N(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38N4O7/c1-14(2)21-19-10-15-9-18-20(34(3)4)11-16(12-33-13-17-7-6-8-35(17)5)25(36)23(18)27(38)22(15)28(39)31(19,42)29(40)24(26(21)37)30(32)41/h6-8,11,14-15,19,21-22,24,33,36,42H,9-10,12-13H2,1-5H3,(H2,32,41)/t15-,19-,21-,22?,24?,31-/m0/s1
InChIKeyRCTMKDDGTXGOIB-SGMNAYRXSA-N
MW578.67 g/mol
LogP0.90
Rot. Bonds7

About (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90797616) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90797616
Molecular FormulaC31H38N4O7
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNCc5cccn5C)cc(N(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38N4O7/c1-14(2)21-19-10-15-9-18-20(34(3)4)11-16(12-33-13-17-7-6-8-35(17)5)25(36)23(18)27(38)22(15)28(39)31(19,42)29(40)24(26(21)37)30(32)41/h6-8,11,14-15,19,21-22,24,33,36,42H,9-10,12-13H2,1-5H3,(H2,32,41)/t15-,19-,21-,22?,24?,31-/m0/s1
InChIKeyRCTMKDDGTXGOIB-SGMNAYRXSA-N
XLogP0.90
TPSA172.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 56950430
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91032847
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91420871
(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91533314
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91565089
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91575156
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91581493
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-2-carboxamide
CID 91599205

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90797616) is (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNCc5cccn5C)cc(N(C)C)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RCTMKDDGTXGOIB-SGMNAYRXSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-14(2)21-19-10-15-9-18-20(34(3)4)11-16(12-33-13-17-7-6-8-35(17)5)25(36)23(18)27(38)22(15)28(39)31(19,42)29(40)24(26(21)37)30(32)41/h6-8,11,14-15,19,21-22,24,33,36,42H,9-10,12-13H2,1-5H3,(H2,32,41)/t15-,19-,21-,22?,24?,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).