17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

C21H19N3O3 — CID 10970457

IUPAC17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCCCCn1c(=O)c2cc(N)ccc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H19N3O3/c1-2-3-6-24-20-15-8-18-19(27-11-26-18)9-17(15)23-10-16(20)13-5-4-12(22)7-14(13)21(24)25/h4-5,7-10H,2-3,6,11,22H2,1H3
InChIKeyIIZCHNVUQBBGKK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.81
Rot. Bonds3

About 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (PubChem CID 10970457) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.

Molecular Properties

Compound Name17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
PubChem CID10970457
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCCCCn1c(=O)c2cc(N)ccc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H19N3O3/c1-2-3-6-24-20-15-8-18-19(27-11-26-18)9-17(15)23-10-16(20)13-5-4-12(22)7-14(13)21(24)25/h4-5,7-10H,2-3,6,11,22H2,1H3
InChIKeyIIZCHNVUQBBGKK-UHFFFAOYSA-N
XLogP3.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The IUPAC name of 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (CID 10970457) is 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.
What is the SMILES notation for 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The canonical SMILES for 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is CCCCn1c(=O)c2cc(N)ccc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The InChIKey is IIZCHNVUQBBGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-3-6-24-20-15-8-18-19(27-11-26-18)9-17(15)23-10-16(20)13-5-4-12(22)7-14(13)21(24)25/h4-5,7-10H,2-3,6,11,22H2,1H3.
What are the key properties of 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one has a molecular weight of 361.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-21-butyl-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is sourced from PubChem (CID 10970457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).