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

C28H32N4O7 — CID 10280295

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5cccn5C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,19,21-22,30,33,39H,9-12H2,1-3H3,(H2,29,38)/t14-,17-,19?,21?,22-,28-/m0/s1
InChIKeyATHQRXQVQNUWPR-RWIRSTQFSA-N
MW536.59 g/mol
LogP-0.50
Rot. Bonds6

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10280295) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10280295
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5cccn5C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,19,21-22,30,33,39H,9-12H2,1-3H3,(H2,29,38)/t14-,17-,19?,21?,22-,28-/m0/s1
InChIKeyATHQRXQVQNUWPR-RWIRSTQFSA-N
XLogP-0.50
TPSA172.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-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
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(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]pyridine-3-carboxamide
CID 91080764
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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91396079
(4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91409455
(4S,4aS,5aR,12aS)-9-amino-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 91485826
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10280295) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5cccn5C)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ATHQRXQVQNUWPR-RWIRSTQFSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,19,21-22,30,33,39H,9-12H2,1-3H3,(H2,29,38)/t14-,17-,19?,21?,22-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of -0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10280295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).