(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C27H40N4O3 — CID 67496034

IUPAC(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1
InChIInChI=1S/C27H40N4O3/c1-18(2)15-20-16-19(30-34-20)17-29-26(33)24-22-8-7-21(27(22)9-10-27)23(24)25(32)28-11-3-4-12-31-13-5-6-14-31/h7-8,16,18,21-24H,3-6,9-15,17H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+,23-,24-/m1/s1
InChIKeyGZMJQNSLXDYXKL-UEQSERJNSA-N
MW468.64 g/mol
LogP3.31
Rot. Bonds11

About (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496034) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496034
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1
InChIInChI=1S/C27H40N4O3/c1-18(2)15-20-16-19(30-34-20)17-29-26(33)24-22-8-7-21(27(22)9-10-27)23(24)25(32)28-11-3-4-12-31-13-5-6-14-31/h7-8,16,18,21-24H,3-6,9-15,17H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+,23-,24-/m1/s1
InChIKeyGZMJQNSLXDYXKL-UEQSERJNSA-N
XLogP3.31
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495765
(1R,2R,3R,4S)-3-N-[(3,5-dimethylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495981
(1R,2R,3R,4S)-3-N-[(2-propan-2-yloxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495359
(1R,2R,3R,4S)-3-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495436
(1R,2R,3R,4S)-3-N-[(2-methoxy-4-pyridinyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495336
formic acid;(1R,2R,3R,4S)-3-N-[(4-propan-2-yloxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 127024803
(1R,2R,3R,4S)-3-N-[(2-methoxy-5-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496825
(1R,2R,3R,4S)-3-N-(4-acetyl-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422142
(1R,2R,3R,4S)-3-N-(6-methyl-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
CID 127024798
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918
(1R,2R,3R,4S)-3-N-(3-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495182
(1R,2R,3R,4S)-3-N-(3-methyl-1,2-benzothiazol-6-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 127037326

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496034) is (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)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-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is GZMJQNSLXDYXKL-UEQSERJNSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-18(2)15-20-16-19(30-34-20)17-29-26(33)24-22-8-7-21(27(22)9-10-27)23(24)25(32)28-11-3-4-12-31-13-5-6-14-31/h7-8,16,18,21-24H,3-6,9-15,17H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67496034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).