(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H30N4O7 — CID 54703234

IUPAC(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccccn5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H30N4O7/c1-32(2)22-17-10-14-9-16-13(11-30-12-15-5-3-4-8-31-15)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h3-8,14,17,22,30,33-34,37,39H,9-12H2,1-2H3,(H2,29,38)/t14-,17-,22+,28-/m0/s1
InChIKeyLZPUQLLGVJTODR-KXLQZBQTSA-N
MW534.57 g/mol
LogP0.65
Rot. Bonds6

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

(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54703234) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54703234
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccccn5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H30N4O7/c1-32(2)22-17-10-14-9-16-13(11-30-12-15-5-3-4-8-31-15)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h3-8,14,17,22,30,33-34,37,39H,9-12H2,1-2H3,(H2,29,38)/t14-,17-,22+,28-/m0/s1
InChIKeyLZPUQLLGVJTODR-KXLQZBQTSA-N
XLogP0.65
TPSA186.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54703234) is (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccccn5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LZPUQLLGVJTODR-KXLQZBQTSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-32(2)22-17-10-14-9-16-13(11-30-12-15-5-3-4-8-31-15)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h3-8,14,17,22,30,33-34,37,39H,9-12H2,1-2H3,(H2,29,38)/t14-,17-,22+,28-/m0/s1.
What are the key properties of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 0.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(pyridin-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54703234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).