1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one

C25H34BrClN6O3 — CID 175636421

IUPAC1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one
SMILESC=C(/C=N/C=C(\C)NC)C(=O)N1CCC[C@@H](Nc2c(N)cc(Br)cc2C(=O)N2CCO[C@H](CCl)C2)C1
InChIInChI=1S/C25H34BrClN6O3/c1-16(12-30-13-17(2)29-3)24(34)32-6-4-5-19(14-32)31-23-21(9-18(26)10-22(23)28)25(35)33-7-8-36-20(11-27)15-33/h9-10,12-13,19-20,29,31H,1,4-8,11,14-15,28H2,2-3H3/b17-13+,30-12+/t19-,20-/m1/s1
InChIKeyAEHWGGXHGZWYSY-ZZWUCGQOSA-N
MW581.94 g/mol
LogP3.22
Rot. Bonds8

About 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one

1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one (PubChem CID 175636421) has the molecular formula C25H34BrClN6O3 and a molecular weight of 581.94 g/mol. Its IUPAC name is 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one
PubChem CID175636421
Molecular FormulaC25H34BrClN6O3
Molecular Weight581.94 g/mol
Exact Mass580.16
IUPAC Name1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one
SMILESC=C(/C=N/C=C(\C)NC)C(=O)N1CCC[C@@H](Nc2c(N)cc(Br)cc2C(=O)N2CCO[C@H](CCl)C2)C1
InChIInChI=1S/C25H34BrClN6O3/c1-16(12-30-13-17(2)29-3)24(34)32-6-4-5-19(14-32)31-23-21(9-18(26)10-22(23)28)25(35)33-7-8-36-20(11-27)15-33/h9-10,12-13,19-20,29,31H,1,4-8,11,14-15,28H2,2-3H3/b17-13+,30-12+/t19-,20-/m1/s1
InChIKeyAEHWGGXHGZWYSY-ZZWUCGQOSA-N
XLogP3.22
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.94
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone
CID 175626551
(4-bromo-2-chlorophenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81209438
[2-(chloromethyl)morpholin-4-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 81210944
(2-amino-5-bromo-4-pyridinyl)-(2-ethylmorpholin-4-yl)methanone
CID 114193900
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
(2-chloro-5-hydroxyphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 106503111
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
methyl 2-[4-(2-amino-5-chlorobenzoyl)morpholin-2-yl]acetate
CID 115533261
1-(2-amino-5-bromobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103197103
(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55141157

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one (CID 175636421) is 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one is C=C(/C=N/C=C(\C)NC)C(=O)N1CCC[C@@H](Nc2c(N)cc(Br)cc2C(=O)N2CCO[C@H](CCl)C2)C1.
What is the InChIKey of 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one?
The InChIKey is AEHWGGXHGZWYSY-ZZWUCGQOSA-N. The full InChI is InChI=1S/C25H34BrClN6O3/c1-16(12-30-13-17(2)29-3)24(34)32-6-4-5-19(14-32)31-23-21(9-18(26)10-22(23)28)25(35)33-7-8-36-20(11-27)15-33/h9-10,12-13,19-20,29,31H,1,4-8,11,14-15,28H2,2-3H3/b17-13+,30-12+/t19-,20-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one?
1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one has a molecular weight of 581.94 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one is sourced from PubChem (CID 175636421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).