(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

C26H36N4O3 — CID 67495336

IUPAC(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
SMILESCOc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)ccn1
InChIInChI=1S/C26H36N4O3/c1-33-21-16-18(8-12-27-21)17-29-25(32)23-20-7-6-19(26(20)9-10-26)22(23)24(31)28-11-2-3-13-30-14-4-5-15-30/h6-8,12,16,19-20,22-23H,2-5,9-11,13-15,17H2,1H3,(H,28,31)(H,29,32)/t19-,20+,22-,23-/m1/s1
InChIKeyGVAKNVWYDBGEBB-IRMYBRCSSA-N
MW452.60 g/mol
LogP2.53
Rot. Bonds10

About (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

(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 (PubChem CID 67495336) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67495336
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(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
SMILESCOc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)ccn1
InChIInChI=1S/C26H36N4O3/c1-33-21-16-18(8-12-27-21)17-29-25(32)23-20-7-6-19(26(20)9-10-26)22(23)24(31)28-11-2-3-13-30-14-4-5-15-30/h6-8,12,16,19-20,22-23H,2-5,9-11,13-15,17H2,1H3,(H,28,31)(H,29,32)/t19-,20+,22-,23-/m1/s1
InChIKeyGVAKNVWYDBGEBB-IRMYBRCSSA-N
XLogP2.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.53
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-[(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 with MolForge

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Related Compounds

(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-[(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-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-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
CID 127035919
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-[(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-(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
N-[(2-methoxy-4-pyridinyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 55140934
(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
(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
N-[(2-methoxy-4-pyridinyl)methyl]cyclopropanecarboxamide
CID 60715595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)ccn1.
What is the InChIKey of (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?
The InChIKey is GVAKNVWYDBGEBB-IRMYBRCSSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-33-21-16-18(8-12-27-21)17-29-25(32)23-20-7-6-19(26(20)9-10-26)22(23)24(31)28-11-2-3-13-30-14-4-5-15-30/h6-8,12,16,19-20,22-23H,2-5,9-11,13-15,17H2,1H3,(H,28,31)(H,29,32)/t19-,20+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.60 g/mol, XLogP of 2.53, 10 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-[(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 is sourced from PubChem (CID 67495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).