(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide

C49H69Br4N11O4 — CID 161354132

IUPAC(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1CN1CCCCC1.Nc1ncc(Br)cc1CBr.Nc1ncc(Br)cc1CN1CCCCC1
InChIInChI=1S/C18H27N3O2.C14H19N3O2.C11H16BrN3.C6H6Br2N2.BrH/c1-18(2,3)23-16(22)8-7-14-11-15(17(19)20-12-14)13-21-9-5-4-6-10-21;15-14-12(10-17-6-2-1-3-7-17)8-11(9-16-14)4-5-13(18)19;12-10-6-9(11(13)14-7-10)8-15-4-2-1-3-5-15;7-2-4-1-5(8)3-10-6(4)9;/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,19,20);4-5,8-9H,1-3,6-7,10H2,(H2,15,16)(H,18,19);6-7H,1-5,8H2,(H2,13,14);1,3H,2H2,(H2,9,10);1H/b8-7+;5-4+;;;
InChIKeyVMHCYMQNNMRKEM-HUCVDFRASA-N
MW1195.78 g/mol
LogP10.06
Rot. Bonds11

About (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide

(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide (PubChem CID 161354132) has the molecular formula C49H69Br4N11O4 and a molecular weight of 1195.78 g/mol. Its IUPAC name is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide.

Molecular Properties

Compound Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide
PubChem CID161354132
Molecular FormulaC49H69Br4N11O4
Molecular Weight1195.78 g/mol
Exact Mass1191.23
IUPAC Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1CN1CCCCC1.Nc1ncc(Br)cc1CBr.Nc1ncc(Br)cc1CN1CCCCC1
InChIInChI=1S/C18H27N3O2.C14H19N3O2.C11H16BrN3.C6H6Br2N2.BrH/c1-18(2,3)23-16(22)8-7-14-11-15(17(19)20-12-14)13-21-9-5-4-6-10-21;15-14-12(10-17-6-2-1-3-7-17)8-11(9-16-14)4-5-13(18)19;12-10-6-9(11(13)14-7-10)8-15-4-2-1-3-5-15;7-2-4-1-5(8)3-10-6(4)9;/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,19,20);4-5,8-9H,1-3,6-7,10H2,(H2,15,16)(H,18,19);6-7H,1-5,8H2,(H2,13,14);1,3H,2H2,(H2,9,10);1H/b8-7+;5-4+;;;
InChIKeyVMHCYMQNNMRKEM-HUCVDFRASA-N
XLogP10.06
TPSA228.96 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.78
LogP ≤ 510.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide (CID 161354132) is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide.
What is the SMILES notation for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The canonical SMILES for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide is Br.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1CN1CCCCC1.Nc1ncc(Br)cc1CBr.Nc1ncc(Br)cc1CN1CCCCC1.
What is the InChIKey of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The InChIKey is VMHCYMQNNMRKEM-HUCVDFRASA-N. The full InChI is InChI=1S/C18H27N3O2.C14H19N3O2.C11H16BrN3.C6H6Br2N2.BrH/c1-18(2,3)23-16(22)8-7-14-11-15(17(19)20-12-14)13-21-9-5-4-6-10-21;15-14-12(10-17-6-2-1-3-7-17)8-11(9-16-14)4-5-13(18)19;12-10-6-9(11(13)14-7-10)8-15-4-2-1-3-5-15;7-2-4-1-5(8)3-10-6(4)9;/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H2,19,20);4-5,8-9H,1-3,6-7,10H2,(H2,15,16)(H,18,19);6-7H,1-5,8H2,(H2,13,14);1,3H,2H2,(H2,9,10);1H/b8-7+;5-4+;;;.
What are the key properties of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide has a molecular weight of 1195.78 g/mol, XLogP of 10.06, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide is sourced from PubChem (CID 161354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).