N-[2-(dibenzylamino)-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

C39H37N3O5 — CID 46898248

IUPACN-[2-(dibenzylamino)-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(Cc3ccccc3)Cc3ccccc3)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C39H37N3O5/c1-39(2,42(21-25-11-7-5-8-12-25)22-26-13-9-6-10-14-26)23-41-38(43)31-15-27-30-18-36-37(47-24-46-36)19-33(30)40-20-32(27)29-17-35(45-4)34(44-3)16-28(29)31/h5-20H,21-24H2,1-4H3,(H,41,43)
InChIKeyNSGWIMZIYGEGBB-UHFFFAOYSA-N
MW627.74 g/mol
LogP7.50
Rot. Bonds10

About N-[2-(dibenzylamino)-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-(dibenzylamino)-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 46898248) has the molecular formula C39H37N3O5 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[2-(dibenzylamino)-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-(dibenzylamino)-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 CID46898248
Molecular FormulaC39H37N3O5
Molecular Weight627.74 g/mol
Exact Mass627.27
IUPAC NameN-[2-(dibenzylamino)-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(Cc3ccccc3)Cc3ccccc3)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C39H37N3O5/c1-39(2,42(21-25-11-7-5-8-12-25)22-26-13-9-6-10-14-26)23-41-38(43)31-15-27-30-18-36-37(47-24-46-36)19-33(30)40-20-32(27)29-17-35(45-4)34(44-3)16-28(29)31/h5-20H,21-24H2,1-4H3,(H,41,43)
InChIKeyNSGWIMZIYGEGBB-UHFFFAOYSA-N
XLogP7.50
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(dibenzylamino)-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-(dibenzylamino)-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-(dibenzylamino)-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 46898248) is N-[2-(dibenzylamino)-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-(dibenzylamino)-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-(dibenzylamino)-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(Cc3ccccc3)Cc3ccccc3)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of N-[2-(dibenzylamino)-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 NSGWIMZIYGEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O5/c1-39(2,42(21-25-11-7-5-8-12-25)22-26-13-9-6-10-14-26)23-41-38(43)31-15-27-30-18-36-37(47-24-46-36)19-33(30)40-20-32(27)29-17-35(45-4)34(44-3)16-28(29)31/h5-20H,21-24H2,1-4H3,(H,41,43).
What are the key properties of N-[2-(dibenzylamino)-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-(dibenzylamino)-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 627.74 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dibenzylamino)-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 46898248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).