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

C23H30BrN3O3 — CID 142715484

IUPAC(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1[C@]21CC1CCC1CCCCN1
InChIInChI=1S/C23H30BrN3O3/c24-18-9-6-15(12-26-18)27-21(28)19-16-7-8-17(20(19)22(29)30)23(16)11-13(23)4-5-14-3-1-2-10-25-14/h6,9,12-14,16-17,19-20,25H,1-5,7-8,10-11H2,(H,27,28)(H,29,30)/t13?,14?,16-,17+,19+,20+,23-/m0/s1
InChIKeyJSUZAIQTMIWEOX-UOOKLHHXSA-N
MW476.42 g/mol
LogP4.07
Rot. Bonds6

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

(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 142715484) has the molecular formula C23H30BrN3O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID142715484
Molecular FormulaC23H30BrN3O3
Molecular Weight476.42 g/mol
Exact Mass475.15
IUPAC Name(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1[C@]21CC1CCC1CCCCN1
InChIInChI=1S/C23H30BrN3O3/c24-18-9-6-15(12-26-18)27-21(28)19-16-7-8-17(20(19)22(29)30)23(16)11-13(23)4-5-14-3-1-2-10-25-14/h6,9,12-14,16-17,19-20,25H,1-5,7-8,10-11H2,(H,27,28)(H,29,30)/t13?,14?,16-,17+,19+,20+,23-/m0/s1
InChIKeyJSUZAIQTMIWEOX-UOOKLHHXSA-N
XLogP4.07
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-3-pyridinyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 103789368
piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945654
N-(6-bromo-3-pyridinyl)piperidine-4-carboxamide
CID 103813896
(2S)-N-[(6-bromo-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxamide
CID 89310972
[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945695
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
(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
N-(6-bromo-3-pyridinyl)morpholine-3-carboxamide
CID 103813891
N-(6-bromo-3-pyridinyl)-1,3-thiazolidine-4-carboxamide
CID 110672131
2-[5-[[(2S)-piperidine-2-carbonyl]amino]-2-pyridinyl]acetic acid
CID 107341016
N-(6-methylsulfonyl-3-pyridinyl)-3-piperidin-2-ylpropanamide
CID 62212616
[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945650

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (CID 142715484) is (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1[C@]21CC1CCC1CCCCN1.
What is the InChIKey of (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is JSUZAIQTMIWEOX-UOOKLHHXSA-N. The full InChI is InChI=1S/C23H30BrN3O3/c24-18-9-6-15(12-26-18)27-21(28)19-16-7-8-17(20(19)22(29)30)23(16)11-13(23)4-5-14-3-1-2-10-25-14/h6,9,12-14,16-17,19-20,25H,1-5,7-8,10-11H2,(H,27,28)(H,29,30)/t13?,14?,16-,17+,19+,20+,23-/m0/s1.
What are the key properties of (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 476.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 142715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).