(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29FN4O8 — CID 70206760

IUPAC(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CC(=O)Nc1c(F)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C25H29FN4O8/c1-29(2)8-13(31)28-17-12(26)7-10-5-9-6-11-18(30(3)4)21(34)16(24(27)37)23(36)25(11,38)22(35)15(9)19(32)14(10)20(17)33/h7,9,11,18,32-33,36,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9?,11?,18-,25-/m0/s1
InChIKeyPWIIJTZNVRIUBO-MQSWWYIRSA-N
MW532.53 g/mol
LogP-0.40
Rot. Bonds5

About (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70206760) has the molecular formula C25H29FN4O8 and a molecular weight of 532.53 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID70206760
Molecular FormulaC25H29FN4O8
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Name(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CC(=O)Nc1c(F)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C25H29FN4O8/c1-29(2)8-13(31)28-17-12(26)7-10-5-9-6-11-18(30(3)4)21(34)16(24(27)37)23(36)25(11,38)22(35)15(9)19(32)14(10)20(17)33/h7,9,11,18,32-33,36,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9?,11?,18-,25-/m0/s1
InChIKeyPWIIJTZNVRIUBO-MQSWWYIRSA-N
XLogP-0.40
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70206760) is (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-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)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CC(=O)Nc1c(F)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PWIIJTZNVRIUBO-MQSWWYIRSA-N. The full InChI is InChI=1S/C25H29FN4O8/c1-29(2)8-13(31)28-17-12(26)7-10-5-9-6-11-18(30(3)4)21(34)16(24(27)37)23(36)25(11,38)22(35)15(9)19(32)14(10)20(17)33/h7,9,11,18,32-33,36,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9?,11?,18-,25-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of -0.40, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70206760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).