prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

C27H30N4O9 — CID 54719257

About prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 54719257) has the molecular formula C27H30N4O9 and a molecular weight of 554.56 g/mol. Its IUPAC name is prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 54719257
• Molecular Formula: C27H30N4O9
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.20
• IUPAC Name: prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• SMILES: C#CCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
• InChI: InChI=1S/C27H30N4O9/c1-6-7-40-26(38)29-14-10-15(30(2)3)12-8-11-9-13-19(31(4)5)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(33)17(12)20(14)32/h1,10-11,13,19,32-33,36,39H,7-9H2,2-5H3,(H2,28,37)(H,29,38)
• InChIKey: ZIPWWUZYIPEVOO-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The IUPAC name of prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 54719257) is prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

What is the SMILES notation for prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The canonical SMILES for prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is C#CCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.

What is the InChIKey of prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The InChIKey is ZIPWWUZYIPEVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O9/c1-6-7-40-26(38)29-14-10-15(30(2)3)12-8-11-9-13-19(31(4)5)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(33)17(12)20(14)32/h1,10-11,13,19,32-33,36,39H,7-9H2,2-5H3,(H2,28,37)(H,29,38).

What are the key properties of prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 554.56 g/mol, XLogP of 0.21, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 54719257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).