(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

C24H34BrN3O2 — CID 67495611

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C24H34BrN3O2/c1-28(2)15-5-3-4-14-26-22(29)20-18-10-11-19(24(18)12-13-24)21(20)23(30)27-17-8-6-16(25)7-9-17/h6-9,18-21H,3-5,10-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1
InChIKeyCAVHAXDNOMXDSP-PLACYPQZSA-N
MW476.46 g/mol
LogP4.29
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495611) has the molecular formula C24H34BrN3O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495611
Molecular FormulaC24H34BrN3O2
Molecular Weight476.46 g/mol
Exact Mass475.18
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C24H34BrN3O2/c1-28(2)15-5-3-4-14-26-22(29)20-18-10-11-19(24(18)12-13-24)21(20)23(30)27-17-8-6-16(25)7-9-17/h6-9,18-21H,3-5,10-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1
InChIKeyCAVHAXDNOMXDSP-PLACYPQZSA-N
XLogP4.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495611) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is CAVHAXDNOMXDSP-PLACYPQZSA-N. The full InChI is InChI=1S/C24H34BrN3O2/c1-28(2)15-5-3-4-14-26-22(29)20-18-10-11-19(24(18)12-13-24)21(20)23(30)27-17-8-6-16(25)7-9-17/h6-9,18-21H,3-5,10-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 476.46 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).