(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H32N4O8 — CID 54703275

IUPAC(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H32N4O8/c1-5-30(6-2)15-9-14(28-10-31)20(32)17-12(15)7-11-8-13-19(29(3)4)22(34)18(25(27)37)24(36)26(13,38)23(35)16(11)21(17)33/h9-11,13,19,32-33,36,38H,5-8H2,1-4H3,(H2,27,37)(H,28,31)/t11?,13?,19-,26-/m0/s1
InChIKeyUCVNHXHUKZSICL-WLWJYXCGSA-N
MW528.56 g/mol
LogP0.38
Rot. Bonds7

About (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54703275) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54703275
Molecular FormulaC26H32N4O8
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Name(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H32N4O8/c1-5-30(6-2)15-9-14(28-10-31)20(32)17-12(15)7-11-8-13-19(29(3)4)22(34)18(25(27)37)24(36)26(13,38)23(35)16(11)21(17)33/h9-11,13,19,32-33,36,38H,5-8H2,1-4H3,(H2,27,37)(H,28,31)/t11?,13?,19-,26-/m0/s1
InChIKeyUCVNHXHUKZSICL-WLWJYXCGSA-N
XLogP0.38
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54703275) is (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UCVNHXHUKZSICL-WLWJYXCGSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-5-30(6-2)15-9-14(28-10-31)20(32)17-12(15)7-11-8-13-19(29(3)4)22(34)18(25(27)37)24(36)26(13,38)23(35)16(11)21(17)33/h9-11,13,19,32-33,36,38H,5-8H2,1-4H3,(H2,27,37)(H,28,31)/t11?,13?,19-,26-/m0/s1.
What are the key properties of (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54703275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).