(4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H30FN5O7 — CID 154471164

About (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 154471164) has the molecular formula C26H30FN5O7 and a molecular weight of 543.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 154471164
• Molecular Formula: C26H30FN5O7
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)cc(N5CCC[C@H](N)C5=O)c(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C26H30FN5O7/c1-31(2)18-11-7-9-6-10-12(27)8-14(32-5-3-4-13(28)25(32)38)19(33)16(10)20(34)15(9)23(36)26(11,39)22(29)17(21(18)35)24(30)37/h8-9,11,13,18,29,33-35,39H,3-7,28H2,1-2H3,(H2,30,37)/b29-22+/t9-,11-,13-,18-,26+/m0/s1
• InChIKey: ZFICXJYJSRBDKX-OCJNMGETSA-N
• XLogP: 0.01
• TPSA: 214.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 154471164) is (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)cc(N5CCC[C@H](N)C5=O)c(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZFICXJYJSRBDKX-OCJNMGETSA-N. The full InChI is InChI=1S/C26H30FN5O7/c1-31(2)18-11-7-9-6-10-12(27)8-14(32-5-3-4-13(28)25(32)38)19(33)16(10)20(34)15(9)23(36)26(11,39)22(29)17(21(18)35)24(30)37/h8-9,11,13,18,29,33-35,39H,3-7,28H2,1-2H3,(H2,30,37)/b29-22+/t9-,11-,13-,18-,26+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 0.01, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 154471164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).