17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C22H19N3O — CID 72708716

IUPAC17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIInChI=1S/C22H19N3O/c1-2-3-13-23-17-12-11-15-20-14(17)7-6-8-16(20)22(26)25-19-10-5-4-9-18(19)24-21(15)25/h4-12,23H,2-3,13H2,1H3
InChIKeyCCMZXAMUHDTUNB-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.80
Rot. Bonds4

About 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 72708716) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID72708716
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESCCCCNc1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIInChI=1S/C22H19N3O/c1-2-3-13-23-17-12-11-15-20-14(17)7-6-8-16(20)22(26)25-19-10-5-4-9-18(19)24-21(15)25/h4-12,23H,2-3,13H2,1H3
InChIKeyCCMZXAMUHDTUNB-UHFFFAOYSA-N
XLogP4.80
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 72708716) is 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is CCCCNc1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21.
What is the InChIKey of 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is CCMZXAMUHDTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-3-13-23-17-12-11-15-20-14(17)7-6-8-16(20)22(26)25-19-10-5-4-9-18(19)24-21(15)25/h4-12,23H,2-3,13H2,1H3.
What are the key properties of 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 341.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(butylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 72708716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).