N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide

C19H34N4O8 — CID 170982653

IUPACN-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
SMILESCC(=O)N[C@@H]1CO[C@H](COCCOCCOCCOCCN=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H34N4O8/c1-14(24)22-15-12-29-16(18-17(15)30-19(2,3)31-18)13-28-11-10-27-9-8-26-7-6-25-5-4-21-23-20/h15-18H,4-13H2,1-3H3,(H,22,24)/t15-,16-,17-,18+/m1/s1
InChIKeyYIMMOMGENDOVPP-TVFCKZIOSA-N
MW446.50 g/mol
LogP0.79
Rot. Bonds15

About N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide

N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide (PubChem CID 170982653) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
PubChem CID170982653
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC NameN-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide
SMILESCC(=O)N[C@@H]1CO[C@H](COCCOCCOCCOCCN=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H34N4O8/c1-14(24)22-15-12-29-16(18-17(15)30-19(2,3)31-18)13-28-11-10-27-9-8-26-7-6-25-5-4-21-23-20/h15-18H,4-13H2,1-3H3,(H,22,24)/t15-,16-,17-,18+/m1/s1
InChIKeyYIMMOMGENDOVPP-TVFCKZIOSA-N
XLogP0.79
TPSA142.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide?
The IUPAC name of N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide (CID 170982653) is N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide?
The canonical SMILES for N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide is CC(=O)N[C@@H]1CO[C@H](COCCOCCOCCOCCN=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide?
The InChIKey is YIMMOMGENDOVPP-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-14(24)22-15-12-29-16(18-17(15)30-19(2,3)31-18)13-28-11-10-27-9-8-26-7-6-25-5-4-21-23-20/h15-18H,4-13H2,1-3H3,(H,22,24)/t15-,16-,17-,18+/m1/s1.
What are the key properties of N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide?
N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide has a molecular weight of 446.50 g/mol, XLogP of 0.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]acetamide is sourced from PubChem (CID 170982653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).