N-[4-(dimethylamino)-4-methylpentyl]-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

C29H33N3O5 — CID 46898316

IUPACN-[4-(dimethylamino)-4-methylpentyl]-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)NCCCC(C)(C)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C29H33N3O5/c1-29(2,32(3)4)8-7-9-30-28(33)21-10-17-20-13-26-27(37-16-36-26)14-23(20)31-15-22(17)19-12-25(35-6)24(34-5)11-18(19)21/h10-15H,7-9,16H2,1-6H3,(H,30,33)
InChIKeyLIQXXKXJTNUGPQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.14
Rot. Bonds8

About N-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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 46898316) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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 CID46898316
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC NameN-[4-(dimethylamino)-4-methylpentyl]-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)NCCCC(C)(C)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C29H33N3O5/c1-29(2,32(3)4)8-7-9-30-28(33)21-10-17-20-13-26-27(37-16-36-26)14-23(20)31-15-22(17)19-12-25(35-6)24(34-5)11-18(19)21/h10-15H,7-9,16H2,1-6H3,(H,30,33)
InChIKeyLIQXXKXJTNUGPQ-UHFFFAOYSA-N
XLogP5.14
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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 46898316) is N-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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)NCCCC(C)(C)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of N-[4-(dimethylamino)-4-methylpentyl]-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 LIQXXKXJTNUGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-29(2,32(3)4)8-7-9-30-28(33)21-10-17-20-13-26-27(37-16-36-26)14-23(20)31-15-22(17)19-12-25(35-6)24(34-5)11-18(19)21/h10-15H,7-9,16H2,1-6H3,(H,30,33).
What are the key properties of N-[4-(dimethylamino)-4-methylpentyl]-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-[4-(dimethylamino)-4-methylpentyl]-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 503.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-methylpentyl]-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 46898316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).