(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

C22H28BrN3O3 — CID 87945689

IUPAC(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESCN1CCC(OC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C22H28BrN3O3/c1-26-10-6-14(7-11-26)29-21(28)19-16-4-3-15(22(16)8-9-22)18(19)20(27)25-13-2-5-17(23)24-12-13/h2,5,12,14-16,18-19H,3-4,6-11H2,1H3,(H,25,27)/t15-,16+,18+,19+/m0/s1
InChIKeyBGZFFZQCKBTUGH-QFHJOOASSA-N
MW462.39 g/mol
LogP3.47
Rot. Bonds4

About (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (PubChem CID 87945689) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
PubChem CID87945689
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESCN1CCC(OC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C22H28BrN3O3/c1-26-10-6-14(7-11-26)29-21(28)19-16-4-3-15(22(16)8-9-22)18(19)20(27)25-13-2-5-17(23)24-12-13/h2,5,12,14-16,18-19H,3-4,6-11H2,1H3,(H,25,27)/t15-,16+,18+,19+/m0/s1
InChIKeyBGZFFZQCKBTUGH-QFHJOOASSA-N
XLogP3.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (CID 87945689) is (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is CN1CCC(OC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is BGZFFZQCKBTUGH-QFHJOOASSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-26-10-6-14(7-11-26)29-21(28)19-16-4-3-15(22(16)8-9-22)18(19)20(27)25-13-2-5-17(23)24-12-13/h2,5,12,14-16,18-19H,3-4,6-11H2,1H3,(H,25,27)/t15-,16+,18+,19+/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
(1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 462.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 87945689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).