1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol

C51H70N10O3 — CID 176562686

About 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol

1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol (PubChem CID 176562686) has the molecular formula C51H70N10O3 and a molecular weight of 871.19 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol.

Molecular Properties

• Compound Name: 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol
• PubChem CID: 176562686
• Molecular Formula: C51H70N10O3
• Molecular Weight: 871.19 g/mol
• Exact Mass: 870.56
• IUPAC Name: 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol
• SMILES: CNC(=O)N(CCC=O)c1cnc2c(c1)c(C1CC1)cn2C1CC2(CCN(CC3CCN(c4ccc(C5CCCN(C(/C=C(\N)c6ccccc6)=C(N)N)C5)cc4)CC3)CC2)C1.CO
• InChI: InChI=1S/C50H66N10O2.CH4O/c1-54-49(62)59(21-6-26-61)41-27-43-44(37-10-11-37)34-60(48(43)55-31-41)42-29-50(30-42)18-24-56(25-19-50)32-35-16-22-57(23-17-35)40-14-12-36(13-15-40)39-9-5-20-58(33-39)46(47(52)53)28-45(51)38-7-3-2-4-8-38;1-2/h2-4,7-8,12-15,26-28,31,34-35,37,39,42H,5-6,9-11,16-25,29-30,32-33,51-53H2,1H3,(H,54,62);2H,1H3/b45-28-
• InChIKey: CQHGVVJBNWCGHZ-BEMLUXJMSA-N
• XLogP: 6.86
• TPSA: 175.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.19
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol?

The IUPAC name of 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol (CID 176562686) is 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol.

What is the SMILES notation for 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol?

The canonical SMILES for 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol is CNC(=O)N(CCC=O)c1cnc2c(c1)c(C1CC1)cn2C1CC2(CCN(CC3CCN(c4ccc(C5CCCN(C(/C=C(\N)c6ccccc6)=C(N)N)C5)cc4)CC3)CC2)C1.CO.

What is the InChIKey of 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol?

The InChIKey is CQHGVVJBNWCGHZ-BEMLUXJMSA-N. The full InChI is InChI=1S/C50H66N10O2.CH4O/c1-54-49(62)59(21-6-26-61)41-27-43-44(37-10-11-37)34-60(48(43)55-31-41)42-29-50(30-42)18-24-56(25-19-50)32-35-16-22-57(23-17-35)40-14-12-36(13-15-40)39-9-5-20-58(33-39)46(47(52)53)28-45(51)38-7-3-2-4-8-38;1-2/h2-4,7-8,12-15,26-28,31,34-35,37,39,42H,5-6,9-11,16-25,29-30,32-33,51-53H2,1H3,(H,54,62);2H,1H3/b45-28-;.

What are the key properties of 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol?

1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol has a molecular weight of 871.19 g/mol, XLogP of 6.86, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclopropyl-1-[7-[[1-[4-[1-[(3Z)-1,1,4-triamino-4-phenylbuta-1,3-dien-2-yl]piperidin-3-yl]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea;methanol is sourced from PubChem (CID 176562686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).