(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H30N4O7 — CID 88572381

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 88572381) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 88572381
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: [C-]#[N+]C1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1
• InChI: InChI=1S/C30H30N4O7/c1-32-17-11-34(12-17)10-13-4-5-14-7-15-8-16-9-19-23(33(2)3)26(37)22(29(31)40)28(39)30(19,41)27(38)21(16)25(36)20(15)24(35)18(14)6-13/h4-7,16-17,19,23,35-36,39,41H,8-12H2,2-3H3,(H2,31,40)/t16-,19-,23-,30-/m0/s1
• InChIKey: UBYPTLZZXYCAIU-RYUMRRJASA-N
• XLogP: 1.22
• TPSA: 168.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 88572381) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is [C-]#[N+]C1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1.

What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is UBYPTLZZXYCAIU-RYUMRRJASA-N. The full InChI is InChI=1S/C30H30N4O7/c1-32-17-11-34(12-17)10-13-4-5-14-7-15-8-16-9-19-23(33(2)3)26(37)22(29(31)40)28(39)30(19,41)27(38)21(16)25(36)20(15)24(35)18(14)6-13/h4-7,16-17,19,23,35-36,39,41H,8-12H2,2-3H3,(H2,31,40)/t16-,19-,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 1.22, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 88572381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).