(4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H43N5O10 — CID 67780952

About (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67780952) has the molecular formula C31H43N5O10 and a molecular weight of 645.71 g/mol. Its IUPAC name is (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67780952
• Molecular Formula: C31H43N5O10
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.30
• IUPAC Name: (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCOC(CNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)OCC
• InChI: InChI=1S/C31H43N5O10/c1-7-45-20(46-8-2)13-33-12-19(37)34-17-11-18(35(3)4)15-9-14-10-16-24(36(5)6)27(40)23(30(32)43)29(42)31(16,44)28(41)21(14)26(39)22(15)25(17)38/h11,14,16,20,24,33,38-39,42,44H,7-10,12-13H2,1-6H3,(H2,32,43)(H,34,37)/t14?,16?,24-,31?/m0/s1
• InChIKey: QEXXMIPAYXJUOJ-ALQHLTCSSA-N
• XLogP: -0.04
• TPSA: 224.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67780952) is (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOC(CNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)OCC.

What is the InChIKey of (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is QEXXMIPAYXJUOJ-ALQHLTCSSA-N. The full InChI is InChI=1S/C31H43N5O10/c1-7-45-20(46-8-2)13-33-12-19(37)34-17-11-18(35(3)4)15-9-14-10-16-24(36(5)6)27(40)23(30(32)43)29(42)31(16,44)28(41)21(14)26(39)22(15)25(17)38/h11,14,16,20,24,33,38-39,42,44H,7-10,12-13H2,1-6H3,(H2,32,43)(H,34,37)/t14?,16?,24-,31?/m0/s1.

What are the key properties of (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 645.71 g/mol, XLogP of -0.04, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[[2-(2,2-diethoxyethylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67780952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).