N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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 58034279

IUPACN-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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
SMILESCN(C)C(C)(C)CNC(=O)c1cc2c3cc4c(cc3ncc2c2cc(CO)c(CO)cc12)OCO4
InChIInChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(33)21-7-19-20-8-24-25(35-14-34-24)9-23(20)28-10-22(19)18-6-16(12-32)15(11-31)5-17(18)21/h5-10,31-32H,11-14H2,1-4H3,(H,29,33)
InChIKeyJWEGNKHNCWOUNG-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.32
Rot. Bonds6

About N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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 58034279) 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-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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 CID58034279
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC NameN-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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
SMILESCN(C)C(C)(C)CNC(=O)c1cc2c3cc4c(cc3ncc2c2cc(CO)c(CO)cc12)OCO4
InChIInChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(33)21-7-19-20-8-24-25(35-14-34-24)9-23(20)28-10-22(19)18-6-16(12-32)15(11-31)5-17(18)21/h5-10,31-32H,11-14H2,1-4H3,(H,29,33)
InChIKeyJWEGNKHNCWOUNG-UHFFFAOYSA-N
XLogP3.32
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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 58034279) is N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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 CN(C)C(C)(C)CNC(=O)c1cc2c3cc4c(cc3ncc2c2cc(CO)c(CO)cc12)OCO4.
What is the InChIKey of N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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 JWEGNKHNCWOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,30(3)4)13-29-26(33)21-7-19-20-8-24-25(35-14-34-24)9-23(20)28-10-22(19)18-6-16(12-32)15(11-31)5-17(18)21/h5-10,31-32H,11-14H2,1-4H3,(H,29,33).
What are the key properties of N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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-bis(hydroxymethyl)-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 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-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 58034279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).