14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide

C34H38FN5O3 — CID 58744481

IUPAC14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2cn3c4c(c(N5CCC(N)C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1
InChIInChI=1S/C34H38FN5O3/c1-2-3-11-38-12-8-21(9-13-38)18-37-34(42)26-20-40-28-15-22-6-4-5-7-23(22)16-29(28)43-33-30(40)25(32(26)41)17-27(35)31(33)39-14-10-24(36)19-39/h4-7,15-17,20-21,24H,2-3,8-14,18-19,36H2,1H3,(H,37,42)
InChIKeyYRDIVARSLNOWNK-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.17
Rot. Bonds7

About 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide

14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide (PubChem CID 58744481) has the molecular formula C34H38FN5O3 and a molecular weight of 583.71 g/mol. Its IUPAC name is 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide.

Molecular Properties

Compound Name14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide
PubChem CID58744481
Molecular FormulaC34H38FN5O3
Molecular Weight583.71 g/mol
Exact Mass583.30
IUPAC Name14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2cn3c4c(c(N5CCC(N)C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1
InChIInChI=1S/C34H38FN5O3/c1-2-3-11-38-12-8-21(9-13-38)18-37-34(42)26-20-40-28-15-22-6-4-5-7-23(22)16-29(28)43-33-30(40)25(32(26)41)17-27(35)31(33)39-14-10-24(36)19-39/h4-7,15-17,20-21,24H,2-3,8-14,18-19,36H2,1H3,(H,37,42)
InChIKeyYRDIVARSLNOWNK-UHFFFAOYSA-N
XLogP5.17
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide?
The IUPAC name of 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide (CID 58744481) is 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide.
What is the SMILES notation for 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide?
The canonical SMILES for 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide is CCCCN1CCC(CNC(=O)c2cn3c4c(c(N5CCC(N)C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1.
What is the InChIKey of 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide?
The InChIKey is YRDIVARSLNOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O3/c1-2-3-11-38-12-8-21(9-13-38)18-37-34(42)26-20-40-28-15-22-6-4-5-7-23(22)16-29(28)43-33-30(40)25(32(26)41)17-27(35)31(33)39-14-10-24(36)19-39/h4-7,15-17,20-21,24H,2-3,8-14,18-19,36H2,1H3,(H,37,42).
What are the key properties of 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide?
14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-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-nonaene-19-carboxamide is sourced from PubChem (CID 58744481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).