N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide

C34H37FN6O3 — CID 58743907

About N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide

N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide (PubChem CID 58743907) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 58743907
• Molecular Formula: C34H37FN6O3
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.29
• IUPAC Name: N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)CCCC4NCCC4N)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C34H37FN6O3/c1-39(2)19-38-22-11-13-40(17-22)32-25(35)16-23-31-34(32)44-30-15-21-7-4-3-6-20(21)14-28(30)41(31)18-24(33(23)43)29(42)9-5-8-27-26(36)10-12-37-27/h3-4,6-7,14-16,18-19,22,26-27,37H,5,8-13,17,36H2,1-2H3/b38-19+
• InChIKey: ILJQFHBRJAOMRK-OEPDXVHDSA-N
• XLogP: 4.60
• TPSA: 105.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide (CID 58743907) is N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)CCCC4NCCC4N)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide?

The InChIKey is ILJQFHBRJAOMRK-OEPDXVHDSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-39(2)19-38-22-11-13-40(17-22)32-25(35)16-23-31-34(32)44-30-15-21-7-4-3-6-20(21)14-28(30)41(31)18-24(33(23)43)29(42)9-5-8-27-26(36)10-12-37-27/h3-4,6-7,14-16,18-19,22,26-27,37H,5,8-13,17,36H2,1-2H3/b38-19+.

What are the key properties of N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide?

N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide has a molecular weight of 596.71 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[19-[4-(3-aminopyrrolidin-2-yl)butanoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 58743907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).