(4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C28H29N3O7 — CID 143558716

About (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 143558716) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 143558716
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
• InChI: InChI=1S/C28H29N3O7/c1-30-22-15-4-3-12(11-31-5-2-6-31)7-16(15)23(33)20-17(22)9-13-8-14-10-18(32)21(27(29)37)26(36)28(14,38)25(35)19(13)24(20)34/h3-4,7,13-14,30,33-34,36,38H,2,5-6,8-11H2,1H3,(H2,29,37)/t13?,14-,28-/m0/s1
• InChIKey: WLWNQCRRSNVSIJ-PAOASCBESA-N
• XLogP: 1.82
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 143558716) is (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.

What is the InChIKey of (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is WLWNQCRRSNVSIJ-PAOASCBESA-N. The full InChI is InChI=1S/C28H29N3O7/c1-30-22-15-4-3-12(11-31-5-2-6-31)7-16(15)23(33)20-17(22)9-13-8-14-10-18(32)21(27(29)37)26(36)28(14,38)25(35)19(13)24(20)34/h3-4,7,13-14,30,33-34,36,38H,2,5-6,8-11H2,1H3,(H2,29,37)/t13?,14-,28-/m0/s1.

What are the key properties of (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 1.82, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 143558716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).