N-[2-(dimethylamino)-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

C27H29N3O5 — CID 46871941

IUPACN-[2-(dimethylamino)-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(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(31)19-7-15-18-10-24-25(35-14-34-24)11-21(18)28-12-20(15)17-9-23(33-6)22(32-5)8-16(17)19/h7-12H,13-14H2,1-6H3,(H,29,31)
InChIKeyAITRJMUZYQFIEE-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.36
Rot. Bonds6

About N-[2-(dimethylamino)-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-(dimethylamino)-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 46871941) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-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-(dimethylamino)-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 CID46871941
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC NameN-[2-(dimethylamino)-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(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(31)19-7-15-18-10-24-25(35-14-34-24)11-21(18)28-12-20(15)17-9-23(33-6)22(32-5)8-16(17)19/h7-12H,13-14H2,1-6H3,(H,29,31)
InChIKeyAITRJMUZYQFIEE-UHFFFAOYSA-N
XLogP4.36
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.36
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-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 46871941) is N-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of N-[2-(dimethylamino)-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 AITRJMUZYQFIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(31)19-7-15-18-10-24-25(35-14-34-24)11-21(18)28-12-20(15)17-9-23(33-6)22(32-5)8-16(17)19/h7-12H,13-14H2,1-6H3,(H,29,31).
What are the key properties of N-[2-(dimethylamino)-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-(dimethylamino)-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 475.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-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 46871941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).