(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C29H32BrN3O3 — CID 67496609

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC(c1ccccc1)N1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C29H32BrN3O3/c30-20-6-8-21(9-7-20)32-28(35)26-23-11-10-22(29(23)12-13-29)25(26)27(34)31-18-24(19-4-2-1-3-5-19)33-14-16-36-17-15-33/h1-11,22-26H,12-18H2,(H,31,34)(H,32,35)/t22-,23+,24?,25-,26-/m1/s1
InChIKeyMNUMGQYFYORVLC-UXYYBULGSA-N
MW550.50 g/mol
LogP4.41
Rot. Bonds7

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496609) has the molecular formula C29H32BrN3O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496609
Molecular FormulaC29H32BrN3O3
Molecular Weight550.50 g/mol
Exact Mass549.16
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC(c1ccccc1)N1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C29H32BrN3O3/c30-20-6-8-21(9-7-20)32-28(35)26-23-11-10-22(29(23)12-13-29)25(26)27(34)31-18-24(19-4-2-1-3-5-19)33-14-16-36-17-15-33/h1-11,22-26H,12-18H2,(H,31,34)(H,32,35)/t22-,23+,24?,25-,26-/m1/s1
InChIKeyMNUMGQYFYORVLC-UXYYBULGSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-yl-2-phenylethyl)cyclobutanecarboxamide
CID 42948395
N-(2-morpholin-4-yl-2-phenylethyl)cyclopentanecarboxamide
CID 42948396
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496407
N-(2-morpholin-4-yl-2-phenylethyl)-9H-xanthene-9-carboxamide
CID 42948394
1-amino-N-(2-morpholin-4-yl-2-phenylethyl)cyclohexane-1-carboxamide
CID 119853255
4-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 4787425
5-chloro-N-(2-morpholin-4-yl-2-phenylethyl)furan-2-carboxamide
CID 86922955
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
4-(aminomethyl)-N-(2-morpholin-4-yl-2-phenylethyl)oxane-4-carboxamide;dihydrochloride
CID 120939367
4-bromo-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834490
N'-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]butanediamide
CID 67495025
3-amino-N-(2-morpholin-4-yl-2-phenylethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853222

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496609) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCC(c1ccccc1)N1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is MNUMGQYFYORVLC-UXYYBULGSA-N. The full InChI is InChI=1S/C29H32BrN3O3/c30-20-6-8-21(9-7-20)32-28(35)26-23-11-10-22(29(23)12-13-29)25(26)27(34)31-18-24(19-4-2-1-3-5-19)33-14-16-36-17-15-33/h1-11,22-26H,12-18H2,(H,31,34)(H,32,35)/t22-,23+,24?,25-,26-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 550.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67496609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).