N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide

C21H34N2O4 — CID 167966484

IUPACN-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCOCCN(CCNC(=O)C1CC[C@@H]2C[C@@H]2CC1)C(=O)C1=C(C)OCCC1
InChIInChI=1S/C21H34N2O4/c1-15-19(4-3-12-27-15)21(25)23(11-13-26-2)10-9-22-20(24)16-5-7-17-14-18(17)8-6-16/h16-18H,3-14H2,1-2H3,(H,22,24)/t16?,17-,18+
InChIKeyBAIMHTMCWVYGRI-AYHJJNSGSA-N
MW378.51 g/mol
LogP2.49
Rot. Bonds8

About N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide

N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide (PubChem CID 167966484) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
PubChem CID167966484
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCOCCN(CCNC(=O)C1CC[C@@H]2C[C@@H]2CC1)C(=O)C1=C(C)OCCC1
InChIInChI=1S/C21H34N2O4/c1-15-19(4-3-12-27-15)21(25)23(11-13-26-2)10-9-22-20(24)16-5-7-17-14-18(17)8-6-16/h16-18H,3-14H2,1-2H3,(H,22,24)/t16?,17-,18+
InChIKeyBAIMHTMCWVYGRI-AYHJJNSGSA-N
XLogP2.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The IUPAC name of N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide (CID 167966484) is N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide.
What is the SMILES notation for N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The canonical SMILES for N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide is COCCN(CCNC(=O)C1CC[C@@H]2C[C@@H]2CC1)C(=O)C1=C(C)OCCC1.
What is the InChIKey of N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The InChIKey is BAIMHTMCWVYGRI-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-15-19(4-3-12-27-15)21(25)23(11-13-26-2)10-9-22-20(24)16-5-7-17-14-18(17)8-6-16/h16-18H,3-14H2,1-2H3,(H,22,24)/t16?,17-,18+.
What are the key properties of N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide has a molecular weight of 378.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,7R)-bicyclo[5.1.0]octane-4-carbonyl]amino]ethyl]-N-(2-methoxyethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide is sourced from PubChem (CID 167966484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).