prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C34H37N3O5 — CID 67149540

IUPACprop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1(c2ccccc2)CC[C@@H](C(=O)N2CCCC(NC(=O)c3cccnc3OC)CC2)c2ccccc21
InChIInChI=1S/C34H37N3O5/c1-3-23-42-33(40)34(24-11-5-4-6-12-24)19-17-27(26-14-7-8-16-29(26)34)32(39)37-21-10-13-25(18-22-37)36-30(38)28-15-9-20-35-31(28)41-2/h3-9,11-12,14-16,20,25,27H,1,10,13,17-19,21-23H2,2H3,(H,36,38)/t25?,27-,34?/m1/s1
InChIKeyGSESOXYWIPDQBZ-YUDZBJCPSA-N
MW567.69 g/mol
LogP4.79
Rot. Bonds8

About prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 67149540) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID67149540
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Nameprop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1(c2ccccc2)CC[C@@H](C(=O)N2CCCC(NC(=O)c3cccnc3OC)CC2)c2ccccc21
InChIInChI=1S/C34H37N3O5/c1-3-23-42-33(40)34(24-11-5-4-6-12-24)19-17-27(26-14-7-8-16-29(26)34)32(39)37-21-10-13-25(18-22-37)36-30(38)28-15-9-20-35-31(28)41-2/h3-9,11-12,14-16,20,25,27H,1,10,13,17-19,21-23H2,2H3,(H,36,38)/t25?,27-,34?/m1/s1
InChIKeyGSESOXYWIPDQBZ-YUDZBJCPSA-N
XLogP4.79
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 67149540) is prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is C=CCOC(=O)C1(c2ccccc2)CC[C@@H](C(=O)N2CCCC(NC(=O)c3cccnc3OC)CC2)c2ccccc21.
What is the InChIKey of prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is GSESOXYWIPDQBZ-YUDZBJCPSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-3-23-42-33(40)34(24-11-5-4-6-12-24)19-17-27(26-14-7-8-16-29(26)34)32(39)37-21-10-13-25(18-22-37)36-30(38)28-15-9-20-35-31(28)41-2/h3-9,11-12,14-16,20,25,27H,1,10,13,17-19,21-23H2,2H3,(H,36,38)/t25?,27-,34?/m1/s1.
What are the key properties of prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 67149540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).