(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

C22H29BrN4O3 — CID 87945614

IUPAC(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C23CC3)[C@@]1(CCN1CCNCC1)C(=O)Nc1ccc(Br)nc1
InChIInChI=1S/C22H29BrN4O3/c23-17-4-1-14(13-25-17)26-20(30)22(7-10-27-11-8-24-9-12-27)16-3-2-15(18(22)19(28)29)21(16)5-6-21/h1,4,13,15-16,18,24H,2-3,5-12H2,(H,26,30)(H,28,29)/t15-,16+,18+,22-/m1/s1
InChIKeySSZCOXKJUJUJAO-QKZPVBNUSA-N
MW477.40 g/mol
LogP2.59
Rot. Bonds6

About (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 87945614) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID87945614
Molecular FormulaC22H29BrN4O3
Molecular Weight477.40 g/mol
Exact Mass476.14
IUPAC Name(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C23CC3)[C@@]1(CCN1CCNCC1)C(=O)Nc1ccc(Br)nc1
InChIInChI=1S/C22H29BrN4O3/c23-17-4-1-14(13-25-17)26-20(30)22(7-10-27-11-8-24-9-12-27)16-3-2-15(18(22)19(28)29)21(16)5-6-21/h1,4,13,15-16,18,24H,2-3,5-12H2,(H,26,30)(H,28,29)/t15-,16+,18+,22-/m1/s1
InChIKeySSZCOXKJUJUJAO-QKZPVBNUSA-N
XLogP2.59
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (CID 87945614) is (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C23CC3)[C@@]1(CCN1CCNCC1)C(=O)Nc1ccc(Br)nc1.
What is the InChIKey of (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is SSZCOXKJUJUJAO-QKZPVBNUSA-N. The full InChI is InChI=1S/C22H29BrN4O3/c23-17-4-1-14(13-25-17)26-20(30)22(7-10-27-11-8-24-9-12-27)16-3-2-15(18(22)19(28)29)21(16)5-6-21/h1,4,13,15-16,18,24H,2-3,5-12H2,(H,26,30)(H,28,29)/t15-,16+,18+,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 477.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-3-(2-piperazin-1-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 87945614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).