(2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C41H41N5O5 — CID 99650044

About (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 99650044) has the molecular formula C41H41N5O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
• PubChem CID: 99650044
• Molecular Formula: C41H41N5O5
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.31
• IUPAC Name: (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
• SMILES: O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccnc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1
• InChI: InChI=1S/C41H41N5O5/c47-37(27-45-38(48)35-9-3-4-10-36(35)39(45)49)46(26-28-6-5-17-42-25-28)41(16-15-31-22-29-7-1-2-8-30(29)23-32(31)24-41)40(50)43-33-11-13-34(14-12-33)44-18-20-51-21-19-44/h1-14,17,25,31-32H,15-16,18-24,26-27H2,(H,43,50)/t31-,32+,41+/m1/s1
• InChIKey: MRJHOGFBTHJIGY-FZHPJRCUSA-N
• XLogP: 5.14
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?

The IUPAC name of (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 99650044) is (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

What is the SMILES notation for (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?

The canonical SMILES for (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccnc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1.

What is the InChIKey of (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?

The InChIKey is MRJHOGFBTHJIGY-FZHPJRCUSA-N. The full InChI is InChI=1S/C41H41N5O5/c47-37(27-45-38(48)35-9-3-4-10-36(35)39(45)49)46(26-28-6-5-17-42-25-28)41(16-15-31-22-29-7-1-2-8-30(29)23-32(31)24-41)40(50)43-33-11-13-34(14-12-33)44-18-20-51-21-19-44/h1-14,17,25,31-32H,15-16,18-24,26-27H2,(H,43,50)/t31-,32+,41+/m1/s1.

What are the key properties of (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?

(2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 683.81 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 99650044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).