N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

C25H25N3O5 — CID 46898249

IUPACN-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
SMILESCOc1cc2c(C(=O)NCC(C)(C)N)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H25N3O5/c1-25(2,26)11-28-24(29)17-5-13-16-8-22-23(33-12-32-22)9-19(16)27-10-18(13)15-7-21(31-4)20(30-3)6-14(15)17/h5-10H,11-12,26H2,1-4H3,(H,28,29)
InChIKeyAPROWQQCHPNZBN-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.75
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (PubChem CID 46898249) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
PubChem CID46898249
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
SMILESCOc1cc2c(C(=O)NCC(C)(C)N)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H25N3O5/c1-25(2,26)11-28-24(29)17-5-13-16-8-22-23(33-12-32-22)9-19(16)27-10-18(13)15-7-21(31-4)20(30-3)6-14(15)17/h5-10H,11-12,26H2,1-4H3,(H,28,29)
InChIKeyAPROWQQCHPNZBN-UHFFFAOYSA-N
XLogP3.75
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (CID 46898249) is N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is COc1cc2c(C(=O)NCC(C)(C)N)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The InChIKey is APROWQQCHPNZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2,26)11-28-24(29)17-5-13-16-8-22-23(33-12-32-22)9-19(16)27-10-18(13)15-7-21(31-4)20(30-3)6-14(15)17/h5-10H,11-12,26H2,1-4H3,(H,28,29).
What are the key properties of N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is sourced from PubChem (CID 46898249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).