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

C25H37N5O2 — CID 67495602

IUPAC(1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCCn2ccnc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H37N5O2/c31-23(27-10-1-2-13-29-14-3-4-15-29)21-19-6-7-20(25(19)8-9-25)22(21)24(32)28-11-5-16-30-17-12-26-18-30/h6-7,12,17-22H,1-5,8-11,13-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1
InChIKeyBRZHMVLMHSIEMY-CIAFKFPVSA-N
MW439.60 g/mol
LogP2.21
Rot. Bonds11

About (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495602) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495602
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCCn2ccnc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H37N5O2/c31-23(27-10-1-2-13-29-14-3-4-15-29)21-19-6-7-20(25(19)8-9-25)22(21)24(32)28-11-5-16-30-17-12-26-18-30/h6-7,12,17-22H,1-5,8-11,13-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1
InChIKeyBRZHMVLMHSIEMY-CIAFKFPVSA-N
XLogP2.21
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495602) is (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCCn2ccnc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is BRZHMVLMHSIEMY-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H37N5O2/c31-23(27-10-1-2-13-29-14-3-4-15-29)21-19-6-7-20(25(19)8-9-25)22(21)24(32)28-11-5-16-30-17-12-26-18-30/h6-7,12,17-22H,1-5,8-11,13-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 439.60 g/mol, XLogP of 2.21, 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-(3-imidazol-1-ylpropyl)-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 67495602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).