1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C46H56N10O4 — CID 176562716

About 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562716) has the molecular formula C46H56N10O4 and a molecular weight of 813.02 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562716
• Molecular Formula: C46H56N10O4
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.45
• IUPAC Name: 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: NC(N)=C(/C=C(\N)c1ccccc1O)N1CCCC(c2ccc(C(=O)N3CCC(CN4CC(Cn5cc(C6CC6)c6cc(N7CCC(=O)NC7=O)cnc65)C4)CC3)cc2)C1
• InChI: InChI=1S/C46H56N10O4/c47-39(36-5-1-2-6-41(36)57)21-40(43(48)49)54-16-3-4-34(27-54)31-7-11-33(12-8-31)45(59)53-17-13-29(14-18-53)23-52-24-30(25-52)26-55-28-38(32-9-10-32)37-20-35(22-50-44(37)55)56-19-15-42(58)51-46(56)60/h1-2,5-8,11-12,20-22,28-30,32,34,57H,3-4,9-10,13-19,23-27,47-49H2,(H,51,58,60)/b39-21-
• InChIKey: JCKGCIXJEVQRSO-XFDYYPNTSA-N
• XLogP: 4.82
• TPSA: 192.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176562716) is 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is NC(N)=C(/C=C(\N)c1ccccc1O)N1CCCC(c2ccc(C(=O)N3CCC(CN4CC(Cn5cc(C6CC6)c6cc(N7CCC(=O)NC7=O)cnc65)C4)CC3)cc2)C1.

What is the InChIKey of 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is JCKGCIXJEVQRSO-XFDYYPNTSA-N. The full InChI is InChI=1S/C46H56N10O4/c47-39(36-5-1-2-6-41(36)57)21-40(43(48)49)54-16-3-4-34(27-54)31-7-11-33(12-8-31)45(59)53-17-13-29(14-18-53)23-52-24-30(25-52)26-55-28-38(32-9-10-32)37-20-35(22-50-44(37)55)56-19-15-42(58)51-46(56)60/h1-2,5-8,11-12,20-22,28-30,32,34,57H,3-4,9-10,13-19,23-27,47-49H2,(H,51,58,60)/b39-21-.

What are the key properties of 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 813.02 g/mol, XLogP of 4.82, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclopropyl-1-[[1-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).