(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H29FN6O7 — CID 135891271

IUPAC(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Nc2cnc(F)cn2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H29FN6O7/c1-33(2)14-7-13(32-16-9-30-15(28)8-31-16)21(35)18-11(14)5-10-6-12-20(34(3)4)23(37)19(26(29)40)25(39)27(12,41)24(38)17(10)22(18)36/h7-10,12,17,19-20,35,41H,5-6H2,1-4H3,(H2,29,40)(H,31,32)/t10?,12?,17?,19?,20-,27-/m0/s1
InChIKeyMZZZAYWSMXROLW-QLEKXBEASA-N
MW568.56 g/mol
LogP-0.39
Rot. Bonds5

About (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 135891271) has the molecular formula C27H29FN6O7 and a molecular weight of 568.56 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID135891271
Molecular FormulaC27H29FN6O7
Molecular Weight568.56 g/mol
Exact Mass568.21
IUPAC Name(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Nc2cnc(F)cn2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H29FN6O7/c1-33(2)14-7-13(32-16-9-30-15(28)8-31-16)21(35)18-11(14)5-10-6-12-20(34(3)4)23(37)19(26(29)40)25(39)27(12,41)24(38)17(10)22(18)36/h7-10,12,17,19-20,35,41H,5-6H2,1-4H3,(H2,29,40)(H,31,32)/t10?,12?,17?,19?,20-,27-/m0/s1
InChIKeyMZZZAYWSMXROLW-QLEKXBEASA-N
XLogP-0.39
TPSA196.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 135891271) is (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(Nc2cnc(F)cn2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MZZZAYWSMXROLW-QLEKXBEASA-N. The full InChI is InChI=1S/C27H29FN6O7/c1-33(2)14-7-13(32-16-9-30-15(28)8-31-16)21(35)18-11(14)5-10-6-12-20(34(3)4)23(37)19(26(29)40)25(39)27(12,41)24(38)17(10)22(18)36/h7-10,12,17,19-20,35,41H,5-6H2,1-4H3,(H2,29,40)(H,31,32)/t10?,12?,17?,19?,20-,27-/m0/s1.
What are the key properties of (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 568.56 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4,7-bis(dimethylamino)-9-[(5-fluoropyrazin-2-yl)amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 135891271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).