14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

C30H33N5O3 — CID 58744169

IUPAC14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C30H33N5O3/c1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37)
InChIKeyRSFCFJFHHYSOBE-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.86
Rot. Bonds7

About 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (PubChem CID 58744169) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.

Molecular Properties

Compound Name14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
PubChem CID58744169
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C30H33N5O3/c1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37)
InChIKeyRSFCFJFHHYSOBE-UHFFFAOYSA-N
XLogP3.86
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),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-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The IUPAC name of 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (CID 58744169) is 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.
What is the SMILES notation for 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The canonical SMILES for 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)ccc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The InChIKey is RSFCFJFHHYSOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-33(2)13-6-5-12-32-30(37)23-18-35-25-15-19-7-3-4-8-20(19)16-26(25)38-29-24(34-14-11-21(31)17-34)10-9-22(27(29)35)28(23)36/h3-4,7-10,15-16,18,21H,5-6,11-14,17,31H2,1-2H3,(H,32,37).
What are the key properties of 14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.86, 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-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is sourced from PubChem (CID 58744169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).