[4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane

C47H62FN9O4 — CID 176561876

About [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane

[4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane (PubChem CID 176561876) has the molecular formula C47H62FN9O4 and a molecular weight of 836.07 g/mol. Its IUPAC name is [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane.

Molecular Properties

• Compound Name: [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane
• PubChem CID: 176561876
• Molecular Formula: C47H62FN9O4
• Molecular Weight: 836.07 g/mol
• Exact Mass: 835.49
• IUPAC Name: [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane
• SMILES: C=C1CC1.Cc1c(N)ccc2c1ccn2C1CCN(CC2(F)CCN(C(=O)c3ccc(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CC(C)O4)cc3)CC2)CC1.NC=O
• InChI: InChI=1S/C42H53FN8O3.C4H6.CH3NO/c1-27-24-50(37(40(46)47)23-35(45)33-5-3-4-6-38(33)52)25-39(54-27)29-7-9-30(10-8-29)41(53)49-21-16-42(43,17-22-49)26-48-18-13-31(14-19-48)51-20-15-32-28(2)34(44)11-12-36(32)51;1-4-2-3-4;2-1-3/h3-12,15,20,23,27,31,39,52H,13-14,16-19,21-22,24-26,44-47H2,1-2H3;1-3H2;1H,(H2,2,3)/b35-23-
• InChIKey: KNAGPSHAMLNVIB-FZNBTURGSA-N
• XLogP: 5.80
• TPSA: 208.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	836.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane?

The IUPAC name of [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane (CID 176561876) is [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane.

What is the SMILES notation for [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane?

The canonical SMILES for [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane is C=C1CC1.Cc1c(N)ccc2c1ccn2C1CCN(CC2(F)CCN(C(=O)c3ccc(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CC(C)O4)cc3)CC2)CC1.NC=O.

What is the InChIKey of [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane?

The InChIKey is KNAGPSHAMLNVIB-FZNBTURGSA-N. The full InChI is InChI=1S/C42H53FN8O3.C4H6.CH3NO/c1-27-24-50(37(40(46)47)23-35(45)33-5-3-4-6-38(33)52)25-39(54-27)29-7-9-30(10-8-29)41(53)49-21-16-42(43,17-22-49)26-48-18-13-31(14-19-48)51-20-15-32-28(2)34(44)11-12-36(32)51;1-4-2-3-4;2-1-3/h3-12,15,20,23,27,31,39,52H,13-14,16-19,21-22,24-26,44-47H2,1-2H3;1-3H2;1H,(H2,2,3)/b35-23-;;.

What are the key properties of [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane?

[4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane has a molecular weight of 836.07 g/mol, XLogP of 5.80, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-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;formamide;methylidenecyclopropane is sourced from PubChem (CID 176561876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).