[4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine

C48H67FN10O5 — CID 176561729

About [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine

[4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine (PubChem CID 176561729) has the molecular formula C48H67FN10O5 and a molecular weight of 883.13 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

• Compound Name: [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine
• PubChem CID: 176561729
• Molecular Formula: C48H67FN10O5
• Molecular Weight: 883.13 g/mol
• Exact Mass: 882.53
• IUPAC Name: [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine
• SMILES: CC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C(=O)N3CCC(F)(CN4CCCCCC4)CC3)cc2)O1.CNc1cnc2c(c1)c(C)cn2C.O=CCCNC=O
• InChI: InChI=1S/C34H47FN6O3.C10H13N3.C4H7NO2/c1-24-21-41(29(32(37)38)20-28(36)27-8-4-5-9-30(27)42)22-31(44-24)25-10-12-26(13-11-25)33(43)40-18-14-34(35,15-19-40)23-39-16-6-2-3-7-17-39;1-7-6-13(3)10-9(7)4-8(11-2)5-12-10;6-3-1-2-5-4-7/h4-5,8-13,20,24,31,42H,2-3,6-7,14-19,21-23,36-38H2,1H3;4-6,11H,1-3H3;3-4H,1-2H2,(H,5,7)/b28-20-
• InChIKey: AQZYZBQRPDXAAL-ISIABADBSA-N
• XLogP: 5.31
• TPSA: 210.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	883.13
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine?

The IUPAC name of [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine (CID 176561729) is [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine.

What is the SMILES notation for [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine?

The canonical SMILES for [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine is CC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C(=O)N3CCC(F)(CN4CCCCCC4)CC3)cc2)O1.CNc1cnc2c(c1)c(C)cn2C.O=CCCNC=O.

What is the InChIKey of [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine?

The InChIKey is AQZYZBQRPDXAAL-ISIABADBSA-N. The full InChI is InChI=1S/C34H47FN6O3.C10H13N3.C4H7NO2/c1-24-21-41(29(32(37)38)20-28(36)27-8-4-5-9-30(27)42)22-31(44-24)25-10-12-26(13-11-25)33(43)40-18-14-34(35,15-19-40)23-39-16-6-2-3-7-17-39;1-7-6-13(3)10-9(7)4-8(11-2)5-12-10;6-3-1-2-5-4-7/h4-5,8-13,20,24,31,42H,2-3,6-7,14-19,21-23,36-38H2,1H3;4-6,11H,1-3H3;3-4H,1-2H2,(H,5,7)/b28-20-;;.

What are the key properties of [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine?

[4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 883.13 g/mol, XLogP of 5.31, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azepan-1-ylmethyl)-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;N-(3-oxopropyl)formamide;N,1,3-trimethylpyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 176561729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).